bluuebunny/crossref_metadata_2025 huggingface dataset:
Radio Resource Allocation in D2D Underlay Communication Using Two Phased Auction Based Fair and Interference Resource Allocation
Authors: Syifana Alfiya , Meylani Linda , Widhi Prabowo Vinsensius Sigit
Published: March 2022

The high demands of the mobile user will affect the workload of eNodeB, which results in the decreasingperformance system of eNodeB. Device-to-Device (D2D) underlaying communication system is a solution inreducing the workload of eNodeB and increasing the system data rate. This communication system consistsof two users, namely Cellular User Equipment (CUE) and D2D pair, where CUE shares its resources withthe D2D pair. This sharing of resources also causes interference and should be managed using the resourceallocation algorithm. This research used the TAFIRA D2D algorithm and compared it with the greedyalgorithm and the TAFIRA CUE algorithm. The research calculates parameter performance of the system,such as spectral efficiency, power efficiency, and fairness among D2D pairs. The simulation results showthat Greedy algorithm has a better performance compared with TAFIRA algorithm. TAFIRA D2D onlycan achieve 19.94 bps/Hz in spectral efficiency, 23.88 Kbps/watt in power efficiency, and 89% fairnessamong D2D pairs.
The Role of Minimizing Residential Plot Area and Width in Characteristics of Spatial Organization for Urban House Spaces in Mosul City
Authors: AL-Sanjary Hasan Abdulrazaq , Aziz Esraa Malallah
Published: March 2022

The increasing costs of providing a residential unit is the main reason behind the residents well of minimizing the area of the plot which forms the big burden within the total cost. This change of the dimensions and area of the residential plot is expected to influence the functional plan of the residential unit . It is necessary to study this expected effect in creating some diversities on the functional pattern of the residential unit as a matter of fact ,which is known to be well-established with the bigger areas of the residential unit. These patterns could form new adaptations for living style towards the change in proportions and dimensions of the residential plot. Although some specialized studies have provided diverse functional patterns for functional organization following the variations of residential plot dimensions, the research points out that there is no full competence of the functional view created from the real effect of such variations, therefore the research problem is set to be" there is no clear theoretical imagination of the effects of minimizing the dimensions of residential plot on the spatial organization plans of actual residential units. The aim of the research is to limit the spatial organizations expected to emerge in actual residential units because of the variations of the dimensions of a residential plot and its ability to provide more economically appropriate models within the minimum areas the residential plot. The research hypothesizes that minimizing the width and the area of the residential plot leads to spatial organizations which form new adaptations of social needs for residents.. These six models represent the reliable areas and proportions adopted in dividing the city within applied partitions. The research the smaller residential plots, which were evaluated according to a scale to correspond with achieving the social needs within the concept of affordable residential unit.
Investigation and intelligence characteristics of crimes from the viewpoint of forensic science and the theory of investigation and intelligence activities
Authors: Kondrashechkin Roman Viktorovich
Published: March 2022

The research subject is the essence of investigation and intelligence characteristics of crimes from the viewpoint of forensic science and the theory of investigation and intelligence activities. The research object is social relations emerging in the process of detection and investigation of crimes, theoretical substantiation and law-enforcement practice revealing the essence, components and parts of the mechanism of formation of investigation and intelligence activities. The author considers the correlation between theory and practice of forensic science and investigation and intelligence activities, and the feasibility of use of the term «investigation and intelligence characteristics of a crime». Based on the study of different opinions of the leading researchers in the field of forensic science and theory of investigation and intelligence activities about the definition of the essence, contents, classification and elements of the concept of «investigation and intelligence characteristics of a crime», and using different methods of scientific cognition, the author considers the feasibility and legitimacy of use of the esencial definition and its practical application. The main conclusion of the research is based on the viewpoints of well-known scholars, who have divided into two opposite camps. The representatives of one deny the concept under study, while the others, as well as the author, prove their opinion and state that the concept «investigation and intelligence characteristics of a crime» exists in the theory of investigation and intelligence activities. The author attempts to substantiate the feasibility of this definition. 
Using Genomics to Improve Pigmented Lesion Management & Health Outcomes
Authors: Cockerell Clay , Ceilley Roger , Lebwohl Mark , Rigel Darrell
Published: March 2022

Abstract not available.
Ustekinumab in the Treatment of Erythema Nodosum with Underlying Crohn’s Disease: A Case Report
Authors: Sanín-Guana Antonio , Lebwohl Mark
Published: March 2022

Erythema nodosum (EN) is a septal panniculitis characterized by raised, tender, red or purple lesions with a diameter of 1-5 cm. It is commonly treated with corticosteroids and can be an extra-intestinal manifestation of Crohn’s disease (CD). CD can be treated with ustekinumab, a monoclonal antibody that targets the p-40 subunit of the interleukin-12 (IL-12) and interleukin-23 (IL-23). A 78-year-old woman with erythema nodosum and Crohn’s disease presented with multiple erythematous nodules, which had been recurring on both of her legs for decades. The patient had failed many traditional EN treatments and was prescribed off-label ustekinumab, resulting in resolution of EN. This finding  suggests that ustekinumab may be a potential treatment for EN in patients who also have CD.
SARS-Cov-2 Infection Uncovering Latent Mycobacterium Leprae Infection
Authors: Mancuso Christopher , Reiter Paloma , Zambrano Regina , Saini Ritu , Sirota-Rozenberg Suzanne
Published: March 2022

Leprosy is a chronic granulomatous infection caused by the bacteria Mycobacterium leprae. It can remain dormant in a patient without any symptoms until triggered by a stressor on the body. During the coronavirus disease 2019 (COVID-19) pandemic, a significant amount of emotional and psychological stress was endured by patients. In addition, many patients experienced exacerbations of their preexisting conditions. Few reports have described cases of leprosy with concurrent COVID-19. This brief article presents a case of newly diagnosed leprosy in a middle-aged male following a COVID-19 infection. To our knowledge, this is the first reported case of its kind in the United States.
A Diagnostic Challenge: Desmoplastic Melanoma
Authors: O'Connell Katie , Svoboda Ryan , Anderson Bryan , Helm Klaus , Ken Kimberly
Published: March 2022

Desmoplastic melanoma (DM) is uncommon and can be a diagnostic challenge both clinically and histologically. We report a unique presentation of DM presenting as an amelanotic, depressed, indurated plaque on the forehead. The lesion was clinically concerning for a morpheaform basal cell carcinoma and with an unrevealing initial punch biopsy, an excisional biopsy with IHC was necessary to determine a diagnosis of pure desmoplastic melanoma. When a patient presents with a depressed, indurated plaque of unknown etiology, including DM in the clinical differential diagnosis and communicating this to the dermatopathologist can potentially reduce the risk for a delay in diagnosis.
Herpes Zoster Post-COVID-19 Vaccination in Young Adults (Under 35)
Authors: Guenin Sophie , Elbogen Emily , Kresch Mindy , Lebwohl Mark
Published: March 2022

An increasing number of reports have indicated correlation between COVID-19 vaccination and herpes zoster. While these outbreaks may be largely coincidental, the correlation warrants further investigation. Herein, we present 4 cases of herpes zoster in young healthy adults with no known risk factors for varicella virus reactivation. To date, most zoster outbreaks have been in patients above 60 years old. Thus, we believe that these cases point to a need for increased research on the topic.
Subacute Cutaneous Lupus Erythematosus Associated with Ramucirumab Therapy
Authors: Hogan Elise , Nusbaum Kelsey , Householder Anne
Published: March 2022

Abstract not available.
Auricular Distortion Following Cryotherapy
Authors: Bard Jason , Kornmehl Heather , Wentzell Joesph
Published: March 2022

Abstract not available.
Granulomatous Mastitis with Erythema Nodosum: A Case Report and Systematic Review
Authors: Ngonadi Nwanneoma , Florenzo Brian , Flowers Richard , Martin Seth
Published: March 2022

A healthy G5P3 34-year-old Hispanic patient with a new diagnosis of granulomatous mastitis of the right breast was referred to the dermatology clinic for painful skin lesions that had enlarged over the week prior and arthralgia in her knees and elbows. Examination revealed multiple tender, erythematous subcutaneous nodules scattered over the extensor surfaces of bilateral upper and lower extremities. Histology from the right forearm exhibited a mixed septal and lobular panniculitis with acute neutrophilic inflammation with granulomatous changes, consistent with erythema nodosum. The patient experienced significant improvement with prednisone taper, but flared on discontinuation; methotrexate was started with stabilization of her disease.

Although once considered a rare association, GM associated with EN is increasingly recognized, and since 1987, a total of 28 reports have detailed 59 cases (including the present case). Here, we provide a comprehensive review of all 58 reported cases of this association, including ours. We found a preponderance of cases occurred in females of Turkish ancestry around the fourth decade of life in the peripartum period. Arthralgia is the most common additional symptom. The majority of cases responded to treatment with oral corticosteroids, but some required the addition of other immunosuppressants and/or definitive surgical excision.
Exploring the Psychosocial Impact on Parents of Adolescents Diagnosed With Hidradenitis Suppurativa: A Retrospective Claims-Based Analysis
Authors: Yang Jay , Kirby Joslyn , Maczuga Steven
Published: March 2022

Background: Chronic conditions, such as hidradenitis suppurativa (HS), can have an immense impact on patient quality of life; however, less is known about the influence that these diseases may have on the parents of adolescent patients with HS. This study aims to investigate the significance of an HS diagnosis on an adolescent’s parents, including depression, anxiety, and changes in employment status. An understanding of this relationship can assist in both the prevention, screening, and treatment of mental health conditions in parents.

Methods: This retrospective cross-sectional analysis was conducted using data from the MarketScan Claims database. Data were collected for adolescents and their parents using a 3-year study period between 1/1/2015-12/31/2017; families with adolescents aged 11-17 years with HS and randomly selected age-/sex-matched adolescents without HS and their families (1:5 ratio) were used as controls, and a total of 20,568 families were included in this study. Claims of depression, anxiety, and employment status change in parents of adolescents with HS were compared against parents of adolescents without HS using regression analysis.

Results: The study population involved 20,568 families, including 3,428 families with HS (mean [SD] age of adolescent: 14.54 [1.70]) and 17,140 control families (mean [SD] age of adolescent: 14.35 [1.92]). The majority of adolescents in the study were female (81.7%). Parents of adolescents with HS experienced significantly higher rates of depression (21.53% vs. 19.57%, p = 0.009) than unaffected parents, as well as significantly higher rates of employment status change (6.30% vs 5.21%, p = 0.01).

Conclusions: Parents of adolescents with HS are more likely to experience depression and changes in employment status than unaffected parents. These results highlight the significant consequences that an HS diagnosis has on a family and underscore the need for further attention and resources for the mental health of these susceptible caregivers.
Trends in Medicare Reimbursement within Dermatology: 2011-2021
Authors: Lauck Kyle , Nguyen Quoc-Bao , Hebert Adelaide
Published: March 2022

Introduction: Recently, the Centers for Medicare and Medicaid services have emphasized increased reimbursement for evaluation and management services with compensatory cuts in procedural services. A paucity of data exists examining reimbursement for evaluation and management and procedural services within dermatology. Methods: This was a retrospective analysis of databases maintained by the Centers for Medicare and Medicaid Services which aimed at assessing if Medicare reimbursement rates in dermatology followed other specialties studied over time. The Physician/Supplier Procedure Summary File, a total summary of Medicare Part B carrier claims, was queried to find the 20 most common Healthcare Common Procedure Coding System codes performed by dermatologists as well as 10 common evaluation and management codes billed by dermatologists in 2019. The Medicare Physician Fee Schedule look-up tool was queried to extract reimbursement rates for all these codes for the years 2011 through 2021, inclusive. Reimbursements were adjusted for inflation. Results: For both procedural and evaluation and management codes, an average decline in reimbursement of 9.57% was seen from 2011 to 2021 when adjusted for inflation in healthcare costs. Seven out of ten E/M codes experienced a decline in reimbursement when adjusted for inflation with an average decrease of 8.34%. Fifteen out twenty procedural codes experienced a decline when adjusted for inflation with an average decrease of 10.8%. Conclusion: The decrease in reimbursement here parallels other specialties in trend but is smaller in magnitude of decline. Future studies may reveal the impact of these trends on providers, practices, and patients.
Successful Dupilumab Treatment of Atopic Dermatitis in a Liver Transplant Patient
Authors: Krenitsky Amanda , Ravichandran Sairekha , Cohen Joel , Braue Jonathan , Correa-Selm Lilia
Published: March 2022

Atopic dermatitis (AD) in liver transplant (LT) recipients is well-documented, despite frequent use of immunosuppressants in these patients. In a liver transplant population, the prevalence of AD in children and adults is 27.6% and 10.3%, respectively.1 However, there is dearth ofliterature regardingtreatment of this population, and standard regimens are not well-defined.2-4 Here, we report a case of successful treatment of AD in an orthotopic LT patient with dupilumab.
Wells Syndrome with Sustained Response to Omalizumab
Authors: Surjanto Kezia , Rensch Gage , Vick Garrett , Murina Andrea
Published: March 2022

Wells syndrome (eosinophilic cellulitis), a rare dermatosis that arises from a multitude of triggers, may present with pruritic and erythematous plaques, papules, vesicles, or blisters.1 We present a case of Wells syndrome that was successfully treated with omalizumab. A 39-year-old female presented with a three-year history of diffusely located pruritic papules. After a negative lab and infectious workup, a punch biopsy showed dense eosinophilic infiltrate in the dermis as well as “flame figure” formation. Unsuccessful trials of prednisone, cetirizine, hydroxyzine, and dapsone prompted the use of omalizumab, which yielded excellent control of symptoms. Omalizumab’s success in the Wells syndrome disease process may be explained by its anti-inflammatory effects on IgE autoantibodies and receptors.5 Few cases of Wells syndrome treated with omalizumab have been reported. Thus, increased research to thoroughly elucidate omalizumab’s pharmacological mechanism of action in this particular disease process is warranted and would be a valuable contribution to the Wells syndrome literature.
A New Frontier in Acne Treatment: Encapsulated Benzoyl Peroxide and Tretinoin
Authors: Del Rosso James , Sugarman Jeffrey , Gold Michael , Arekapdui Krysten , Green Lawrence
Published: March 2022

N/A
Complete clearance of actinic keratosis with tirbanibulin ointment 1% is not correlated with the severity of local skin reactions
Authors: Berman Brian , Schlesinger Todd , Bhatia Neal , Grada Ayman , Padulles Laura , Hernandez Francisco , Cutler David , Lebwohl Mark
Published: March 2022

N/A
Impact of prior treatment in the efficacy and tolerability of tirbanibulin ointment 1% for actinic keratosis: pooled results from two Phase 3 studies
Authors: Schlesinger Todd , Bhatia Neal , Berman Brian , Grada Ayman , Padulles Laura , Hernandez Francisco , Cutler David , Lebwohl Mark
Published: March 2022

N/A
Long-Term Safety and Disease Control of Ruxolitinib Cream Among Adolescents With Atopic Dermatitis: Results From Two Phase 3 Studies
Authors: Eichenfeld Lawrence , Simpson Eric , Papp Kim , Szepietowski Jacek , Kircik Leon , Toth Darryl , Forman Seth , Kuligowski Michael , Venturanza May , Ren Haobo , Paller Amy
Published: March 2022

N/A
Deucravacitinib, an Oral, Selective Tyrosine Kinase 2 (TYK2) Inhibitor, in Moderate to Severe Plaque Psoriasis: 52-Week Efficacy Results From the Phase 3 POETYK PSO-1 and PSO-2 Trials
Authors: Warren Richard , Armstrong April , Gooderham Melinda , Strober Bruce , Thaci Diamant , Imafuku Shinichi , Sofen Howard , Spelman Lynda , Korman Neil , Zheng Min , Colston Elizabeth , Throup John , Kundu Sundeep , Kisa Renata , Banerjee Subhashis , Blauvelt Andrew
Published: March 2022

N/A
Efficacy of tirbanibulin ointment 1% across different patient populations: pooled results from two Phase 3 studies
Authors: Berman Brian , Gual Adria , Grada Ayman , Fumero Emilio , Padulles Laura , Hernandez Francisco
Published: March 2022

N/A
Osteoarticular tuberculosis: A series of six cases diagnosed on fine-needle aspiration cytology
Authors: Dey Biswajit , Nigam Jitendra Singh , Bharti Jyotsna Naresh , Singh Ashok , Nair Vivek
Published: March 2022

A few studies are dealing with the role of fine-needle aspiration cytology in diagnosing osteoarticular tuberculosis (TB). The present study was undertaken to study the cytomorphological features of six cases of osteoarticular TB throughout 1 year, diagnosed by fine-needle aspiration cytology. The Papanicolaou, Giemsa, Ziehl–Neelsen, and periodic acid–Schiff stains were used in each case. The sampled material was also cultured in Lowenstein– Jensen media for Mycobacterium species and polymerase chain reaction assay for Mycobacterium tuberculosis. Histopathological findings were correlated whenever available. There were four male and two female patients. The age of the patients ranged from 15 to 53 years, with a mean age of 37 years. Most cases involved small bones (4/6) and long bones of upper and lower limbs (2/6). Radiologically, the suspected lesions presented as osteolytic lesions, fractures, and joint destruction. The smears showed epithelioid cell granulomas in 5 out of 6 cases (83.3%), multinucleate and Langhans’ giant cells in 3 out of 6 cases (50%), and only necrosis in 1 case (16.7%). Inflammatory cells were seen in the background in 5 out of 6 cases (83.3%). AFB was positive in 3 cases (50%). Culture in Löwenstein–Jensen media, done in three cases, showed growth of M. tuberculosis. PCR showed positivity for M. tuberculosis in all six cases. Fine-needle aspiration cytology is an easy procedure that can be used for the diagnosis of osteoarticular tuberculosis. Cytomorphologically, smears show epithelioid cell granulomas, multinucleated and Langhan’s’ giant cells, and necrosis.
Delayed peritoneal shunt catheter migration into the pulmonary artery with indolent thrombosis: A case report and narrative review
Authors: Patel Mayur S. , Zhang Justin K. , Khan Ali Saif Raza , Alexopoulos Georgios , Khan Maheen Q. , Mercier Philippe J. , Kemp Joanna M.
Published: March 2022

Background:

Ventriculoperitoneal (VP) shunts are the preferred surgical treatment for hydrocephalus, and rarely, these operations may be complicated by catheter migration to ectopic sites. We present the case of an asymptomatic VP shunt patient with delayed peritoneal catheter migration into the pulmonary artery shunt catheter migration into the pulmonary artery (SCMPA) complicated by knotting and indolent thrombosis, necessitating open-heart surgery for system retrieval.

Methods:

We conducted a literature review in PubMed, Scopus, and Web of Science of prior similar reported cases and present the results of 24 cases of SCMPA.

Results:

An asymptomatic 12-year-old male presented with SCMPA noted on routine annual follow-up imaging. Preoperative CT angiogram indicated extensive catheter looping into the pulmonary artery without evidence of thrombosis. Less invasive attempts to retrieve the retained catheter were unsuccessful, and open-heart surgery was required. Intraoperatively, a nonocclusive pulmonary arterial thrombus surrounding the knotted catheter was discovered that was lysed successfully before system retrieval.

Conclusion:

VP shunt catheter migration into the pulmonary artery (SCMPA) with concurrent large vessel thrombosis can develop in pediatric patients incidentally without any clinical symptoms. Our report suggests that preoperative CT angiogram may be insufficient to detect arterial thrombosis in the presence of extensive intravascular catheter knotting. An open-chest approach may be the only viable surgical option for catheter retrieval in the presence of complex catheter coiling. The use of anticoagulation following open-heart surgery for retrieval of a migrated VP shunt catheter remains unclear, we here propose that continuation of long-term therapeutic anticoagulation may successfully prevent thrombus relapse.
Distal migration of the flow-redirection endoluminal device immediately after treatment: A case report and literature review
Authors: Nariai Yasuhiko , Takigawa Tomoji , Hyodo Akio , Suzuki Kensuke
Published: March 2022

Background:

A flow diverter (FD) has been a promising endovascular therapeutic modality for challenging intracranial aneurysms. However, stent migration has been an unusual complication. Until recently, among some types of FDs, the migration of the flow-redirection endoluminal device (FRED; MicroVention Inc., Aliso Viejo, CA, USA) has almost never been reported. Herein, we report a case of acute distal migration of a single FRED secondary to in-stent thrombi with symptomatic ischemic stroke and review the literature on the distal migration of FDs.

Case Description:

A 35-year-old woman was diagnosed with a left unruptured internal carotid-ophthalmic artery aneurysm. A 3.5 mm diameter and 17 mm long FRED was adequately deployed. The patient awoke from general anesthesia without neurological deficits. However, shortly after the procedure, the patient presented with conjugate deviation toward the left side, right severe hemiparesis, and total aphasia. Although the symptoms gradually improved, angiography was performed. Angiography revealed some in-stent thrombi and distal migration of the FRED, and initially, one of the left M2 inferior trunk branches was occluded by an embolic thrombus. However, the thrombus spontaneously migrated distally without any specific treatment. Finally, despite leaving the migrated stent in situ, the flow almost completely improved, and the patient’s neurologic deficits disappeared. Magnetic resonance imaging following treatment revealed only a small cerebral infarction in the left temporo-occipital area.

Conclusion:

Distal migration of an FD in an acute setting, including the FRED, may occur even following appropriate placement. In-stent thrombosis can cause distal stent migration and thromboembolic stroke.
Influence of Drying Techniques on Antioxidants and Functional Properties of Bighead Carp (Hypophthalmichthys nobilis) Fillets
Authors:   State Key Laboratory of Food Science and Technology, School of Food Science and Technology, Jiangnan University, Wuxi, China, K Alahmad , W Xia ,   State Key Laboratory of Food Science and Technology, School of Food Science and Technology, Jiangnan University, Wuxi, China, Q Jiang ,   State Key Laboratory of Food Science and Technology, School of Food Science and Technology, Jiangnan University, Wuxi, China, Y Xu ,   State Key Laboratory of Food Science and Technology, School of Food Science and Technology, Jiangnan University, Wuxi, China
Published: March 2022

Bighead carp fish (Hypophthalmichthys nobilis) under different drying processes was evaluated for heavy metals, proximate compositions with functional properties, and free radical scavenging activity to identify different nutritious components that can be applied in food industries. Protein, ash, and fat were higher under microwave drying compared with the air-drying process. Protein content was 64.89% using microwave technique, while oven drying was 64.57%. WHC value was higher under oven drying technique while the raw fish was recorded the lowest value of WHC. Antioxidant activity (DPPH) was showed a significant difference among all treated samples. Farming and breeding bighead carp in fish farms can be a good resource for protein and other nutritional components in some poor countries to reduce the nutritional gap in food products.
Microfluidic Chain Reaction of Structurally Programmed Capillary Flow Events
Authors: Yafia Mohamed , Ymbern Oriol , Olanrewaju Ayokunle , Parandakh Azim , Kashani Ahmad Sohrabi , Renault Johan , Jin Zijie , Kim Geunyong , Ng Andy , Juncker David
Published: March 2022

Chain reactions are characterized by initiation, propagation and termination, are stochastic at microscopic scales and underlie vital chemical (e.g. combustion engines), nuclear and biotechnological (e.g. polymerase chain reaction) applications.1-5 At macroscopic scales, chain reactions are deterministic and limited to applications for entertainment and art such as falling domino and Rube Goldberg machines. Appositely, the microfluidic lab-on-a-chips (also called a micro total analysis system),6,7 was envisioned as an integrated chip, akin to microelectronic integrated circuits, yet in practice remain dependent on cumbersome peripherals, connections, and a computer for automation.8-11 Capillary microfluidics integrate energy supply and flow control onto a single chip by using capillary phenomena, but programmability remains rudimentary with at most a handful (eight) operations possible.12-19 Here we introduce the microfluidic chain reaction (MCR) as the conditional, structurally programmed propagation of capillary flow events. Monolithic chips integrating a MCR are 3D printed, and powered by the free-energy of a paper pump, autonomously execute liquid handling algorithms step-by-step. With MCR, we automated (i) the sequential release of 300 aliquots across chained, interconnected chips, (ii) a protocol for SARS-CoV-2 antibodies detection in saliva, and (iii) a thrombin generation assay by continuous subsampling and analysis of coagulation-activated plasma with parallel operations including timers, iterative cycles of synchronous flow and stop-flow operations. MCRs are untethered from and unencumbered by peripherals, encode programs structurally in situ, and can form frugal, versatile, bona fide lab-on-a-chip with wide-ranging applications in liquid handling and point-of-care diagnostics.
Synthesis and styrene copolymerization of novel fluoro and iodomethoxy ring-disubstituted isobutyl phenylcyanoacrylates
Authors: Higgs Magen A. , Ho Kelly C. , Huffman Kristin N. , Johnson Alexis L. , Kapica Paulina , Knight Melanie A. , Lehan Ashley Lehan , Guyn Christina , Hryhorysak Briana N. , Rocus Sara M. , Kharas Gregory B. , Schjerven William S.
Published: March 2022

Novel ring-disubstituted isobutyl phenylcyanoacrylates, RPhCH=C(CN)CO2CH2CH(CH3)2 (where R is 2-fluoro-3-methoxy, 2-fluoro-4-methoxy, 2-fluoro-5-methoxy, 2-fluoro-6-methoxy, 3-fluoro-4-methoxy, 4-fluoro-3-methoxy, 5-fluoro-2-methoxy, 3-iodo-4-methoxy, 5-iodo-2-methoxy) were synthesized by the piperidine catalyzed Knoevenagel condensation of ring-disubstituted benzaldehydes and isobutyl cyanoacetate and characterized by CHN analysis, IR, 1H and 13C NMR. The acrylates were copolymerized with styrene in solution with radical initiation (ABCN) at 70C. The compositions of the copolymers were calculated from nitrogen analysis.
A flexible and scalable scheme for mixing computed formation energies from different levels of theory
Authors: Kingsbury Ryan , Rosen Andrew S. , Gupta Ayush S. , Munro Jason , Ong Shyue Ping , Jain Anubhav , Dwaraknath Shyam , Horton Matthew K. , Persson Kristin A.
Published: March 2022

Phase stability predictions are central to computational materials discovery efforts and have been made possible by large databases of computed properties from high-throughput density functional theory (DFT) calculations. Such databases now contain millions of calculations at the generalized gradient approximation (GGA) level of theory, representing an enormous investment of computational resources. Although it is now feasible to carry out large numbers of calculations using more accurate methods, such as meta-GGA functionals, recomputing the entirety of a database with a higher-fidelity method is impractical and would not effectively leverage the value embodied in existing calculations. Instead, we propose in this work a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner to yield improved phase stability predictions. We demonstrate our scheme using legacy GGA(+\textit{U}) calculations and new r$^2$SCAN meta-GGA calculations from the Materials Project and illustrate its application to solid and aqueous phase stability. We discuss practical considerations for constructing mixed phase diagrams and present guidelines for prioritizing high-fidelity calculations for maximum benefit.
Stable acceptor-donor-acceptor type open-shell diradical with ultra-narrow bandgap and efficient photothermal conversion
Authors: Weixuan Liang , Zejun Wang , Jiaxing Huang , XIngyang Tao , Yuan Li
Published: March 2022

It has been reported recently that open-shell diradical character could exist in narrow bandgap donor-acceptor (D-A) organic semiconductors in our previous work. The A-D-A type molecules play as important role in the organic electronic such as donors and acceptors (ITIC and Y6) in organic solar cells. However, their relatively poor chemical and photostability prevent their industrial application. In this work, we reported a stable A-D-A type open-shell diradical, named LY1-4Cl, by replacing the 2-(3-oxo-2,3-dihydro-1H-inden-1-yli-dene)malononitrile (IC)-series end group of typical closed-shell non-fullerene acceptor IT-4Cl. The new electron-withdrawing building block could give LY1-4Cl the redshift near-infrared (NIR) absorption, the smaller bandgap and highly enhanced photostability comparing with IT-4Cl. The open-shell diradical character of LY1-4Cl originates from the formation of quinoid diradical form. Moreover, benefiting from the broad NIR absorption and radical-promoted nonradiative transition, LY1-4Cl displayed high photothermal properties that an increasing temperature of 188℃ was recorded within 60 s under 808 nm laser irradiation of 0.8 W cm-2. This research provides a new strategy to design IC-free A-D-A type open-shell quinoid diradical with ultra-narrow bandgap, good photostability and efficient photothermal conversion.
Biology-directed and in silico-aided design liberates a potent, simplified and ipomoeassin-F-derived Sec61 inhibitor
Authors: O'Keefe Sarah , Bhadra Pratiti , Duah Kwabena , Zong Guanghui , Tenay Levise , Andrews Lauren , Schneider Hayden , Anderson Ashley , Hu Zhijian , Aljewari Hazim , Hall Belinda , Simmonds Rachel , Helms Volkhard , High Stephen , Shi Wei
Published: March 2022

The macrocyclic small molecule inhibitor ipomoeassin F (Ipom-F) binds to the central Sec61α subunit of the Sec61 complex and induces cytotoxicity by disrupting multiple aspects of Sec61-mediated protein biogenesis at the endoplasmic reticulum (ER). Here, we show that the integrity of the Ipom-F macrocycle is not required either for Sec61 inhibition in vitro or the induction of cell death, which is abrogated in cells expressing a resistance-conferring Sec61α mutant. We conclude that Ipom-F and its open-chain analogues interact with Sec61α via its mycolactone binding site and/or lateral gate, thereby occluding the normal Sec61-mediated pathway for membrane protein insertion at the ER. Using biology-directed and in silico-aided design, we have revolutionised the production of Ipom-F to yield open-chain analogue 3; a potent, simplified and synthetically accessible Ipom-F-derived Sec61 inhibitor. We present 3 as a lead compound for the generation of new protein translocation probes and future therapeutic development.
Gram-scale asymmetric synthesis of fluorinated amino acids using a chiral nickel(II) complex
Authors: Hohmann Thomas , Dyrks Michael , Chowdhary Suvrat , Weber Manuela , Nguyen Duy , Moschner Johann , Koksch Beate
Published: March 2022

Fluorinated amino acids play an important role in the field of peptide and protein engineering. Although several different syntheses have been published in recent decades, obtaining fluorinated amino acids on a gram-scale still poses a challenge. Furthermore, the described pathways to obtain fluorinated amino acids are based on different synthetic strategies, making a uniform approach from similar starting materials highly interesting. Chiral Ni(II) complexes were introduced as powerful tools in the synthesis of non-canonical amino acids. In this work, we present a strategy for the synthesis of a diverse range of fluorinated amino acids from the corresponding Ni(II) complex on a gram-scale from which the products can be obtained in enantiopure form (>94%ee). In addition, we describe syntheses for alkyl iodide building blocks which are required for the alkylation reactions with the corresponding Ni(II) complex. Finally, we characterized the synthesized fluorinated amino acids with regard to their hydrophobicity and α-helix propensity.
Light-Driven Molecular Motors Embedded in Covalent Organic Frameworks
Authors: Stähler Cosima , Grunenberg Lars , Terban Maxwell W. , Browne Wesley R. , Doellerer Daniel , Kathan Michael , Etter Martin , Lotsch Bettina V. , Feringa Ben L. , Krause Simon
Published: March 2022

The incorporation of molecular machines into the backbone of porous framework structures will facilitate nano actuation, enhanced molecular transport, and other out-of-equilibrium host-guest phenomena in well-defined 3D solid materials. In this work, we detail the synthesis of a diamine-based light-driven molecular motor and its incorporation into a series of imine-based polymers and covalent organic frameworks (COF). We study structural and dynamic properties of the molecular building blocks and derived self-assembled solids with a series of spectroscopic, diffraction, and theoretical methods. Using an acid-catalyzed synthesis approach, we are able to obtain the first crystalline 2D COF with stacked hexagonal layers that contains 20 mol-% molecular motors. The COF features a specific pore volume and surface area of up to 0.45 cm3 g−1 and 604 m2 g−1, respectively. Given the molecular structure and bulkiness of the diamine motor, we study the supramolecular assembly of the COF layers and detail stacking disorders between adjacent layers. We finally probe the motor dynamics with in situ spectroscopic techniques revealing current limitations in the analysis of the these new materials and derive important analysis and design criteria as well as synthetic access to new generations of motorized porous framework materials.
Visualizing the entire range of noncovalent interactions in nanocrystalline hybrid material using 3D electron diffraction
Authors: Luo Yi , T.B. Clabbers Max , Qiao Jian , Yuan Zhiqing , Yang Weimin , Zou Xiaodong
Published: March 2022

Noncovalent interactions are essential in the formation and function of a diverse range of hybrid materials. However, reliably identifying the noncovalent interactions in nanocrystalline materials remains challenging using conventional methods such as X-ray diffraction and spectroscopy. Here, we demonstrate that the entire range of noncovalent interactions in a nanocrystalline aluminophosphate hybrid material SCM-34 can be directly visualized by accurately determining all atomic positions using 3D electron diffraction (3D ED). The resolved hydrogen atoms reveal the protonation states of the inorganic and organic components. All the noncovalent hydrogen bonding, electrostatic, π–π stacking, and Van der Waals interactions were unambiguously resolved, providing a detailed insight into the material formation mechanism. The data are sufficiently accurate to distinguish the different types of covalent bonds based on their bond lengths, and we observed an elongated terminal P=O π-bond caused by noncovalent interactions. Our results illustrate 3D ED can be a powerful tool for resolving detailed noncovalent interactions in nanocrystalline hybrid materials, improving our understanding of hybrid systems and guiding the development of novel functional materials.
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Authors: Prakash Gnana
Published: March 2022

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Clotrimazole Loaded Topical Gels: Formulation, Development and In-vitro Evaluation
Authors: Prakash Gnana
Published: March 2022

The present study aimed to formulate and evaluate clotrimazole topical gel. Clotrimazole topical gel was prepared by dispersion method by utilizing various gelling agents like Carbopol 934p, HPMC K100, and Sodium alginate in three different ratios to achieve desired drug release. Prepared six gel formulations of clotrimazole were evaluated for pH, Viscosity, Drug content, Drug diffusion studies, and Drug release kinetic studies. The Drug-polymer compatibility reports have been done by FTIR absences of extraneous interactions among excipients. CTZGF4 releases 99.53% of the drug at the end of 8 hours and was considered as the best formulation. Therefore, formulations containing Carbopol produced better results than other formulations.
Formulation and Evaluation of Prolonged-Release Tablets Containing Solid Dispersions of Rosuvastatin Calcium
Authors: Prakash Gnana
Published: March 2022

Pharmaceutical Industry is striving hard to improve the dissolution of drugs with limited water solubility. One of the approaches to improve the dissolution rate of poorly soluble drugs is solid dispersion. Hence in the present research, an attempt was made to improve the bioavailability of Rosuvastatin by formulating it as a solid dispersion. The release of Rosuvastatin calcium solid dispersion was prolonged using HPMC. Eudragit L-100 and PEG-6000 were used as carriers. Nine formulations of prolonged-release Rosuvastatin calcium (RS-SD 1 to RS-SD 9) were prepared and evaluated for pre and post formulation studies. Among all the formulations RS SD-3 showed an optimum release profile with 97.5±3.89 % indicating it to be the best formulation in the present research.
Utilization of Antibiotics and Identification of Antibiotic Resistance in Different Microbes
Authors: Prakash Gnana
Published: March 2022

The inappropriate use of antibiotics contributes to the development of resistant bacteria and has a significant influence on the treatment failure. The increasing rapid development and spread of ABR (Antibiotic Resistance) has become a big issue through worldwide during the past few decades. The main objective is to identify most prescribing antibiotics in clinical practice. To evaluate the prescribing pattern of antibiotics for different microbial infection. It is a prospective observational study of antibiotic prescribing patterns conducted over 6 months in outpatient and inpatient departments of Narayana General Hospital, Nellore. Collected data was analysed based on demographics like age, gender, monotherapy, dual therapy, triple therapy and quadrupole therapy. In 614 antibiotic prescribed patients, utilization of antibiotic is more in 45+years. The mono, dual, triple & quadruple therapy of antibiotics was observed as 79.8%, 17.2%, 2.6% & 0.3% respectively. The most commonly prescribed antibiotics are Cefuroxime and Metronidazole (5%), Ceftriaxone and Doxycycline (6%), Ciprofloxacin (7%), Cefixime (11%), Ceftriaxone (13%), Cefpodoxime (14%), Amoxicillin (24%). Utilization of antibiotics is more in general medicine, followed by surgery departments. Most of the infections are due to Escherichia coli (54%) and Klebsiella species (34%) and were mostly isolated from urine and blood specimens. Antibiotics which are highly prescribing in clinics were Amoxicillin, Ciprofloxacin, Ceftriaxone and Cefuroxime. Most of the isolated bacterial species in the community had developed resistance to above antibiotics. Re-evaluation and advancement in antibiotic therapy is strongly recommended to overcome antibiotic resistance.
MODERN TRENDS IN THE DEVICE OF ENZYME AMPEROMETRIC BIOSENSORS
Authors: Туманов Григорий Алексеевич , Лакина Наталия Валерьевна , Долуда Валентин Юрьевич , Сульман Михаил Геннадьевич
Published: March 2022

На сегодняшний день оптимизации биосенсоров путем различных методов нанесений или подбора эффективных систем окислительно-восстановительных ферментов посвящено множество исследований. В статье приведен обзор способов получения биосенсоров, включающих такие системы ферментов как лактатдегидрогеназа/пируватоксидаза, лактатоксидаза/пероксидаза/глюкозооксидаза, глюконаткиназа/креатинкиназа и саркозиноксидаза/пероксидаза, пероксидаза/глюкозооксидаза, глюкозооксидаза/β-галактозидаза. Проанализировано влияние принципов иммобилизации и количества ферментов на эффективность получаемых систем. Мультиферментные биосенсоры, содержащие два или более ферментов, демонстрировали многообещающие стабильность и селективность, что свидетельствует о перспективности исследований в данном направлении.

To date, many studies have been devoted to the optimization of biosensors by means of various methods of application or selection of effective systems of redox enzymes. The article provides an overview of methods for obtaining biosensors, including such enzyme systems as lactate dehydrogenase / pyruvate oxidase, lactate oxidase / peroxidase / glucose oxidase, gluconate kinase and sarcosine kinase / creatosine / peroxidase, peroxidase / glucose oxidase, glucose oxidase / β-galactosidase. The influence of the principles of immobilization and the amount of enzymes on the efficiency of the resulting biosensors was analyzed - multienzyme biosensors containing two or more enzymes demonstrated promising stability and selectivity, which indicates that research in this direction is promising.
INFLUENCE OF ABIOTIC ENVIRONMENTAL FACTORS ON THE STABILIZATION OF PETROLEUM EMULSIONS IN THE PRESENCE OF HUMIC ACIDS
Authors: Дмитриева Елена Дмитриевна , Герцен Мария Михайловна
Published: March 2022

Изучена стабилизирующая способность гуминовых кислот торфов различного генезиса по отношению к нефти и нефтепродуктам в условиях абиотического стресса. Установлено, что универсальными стабилизирующими агентами по отношению к гексадекану, дизельному топливу и сырой нефти, действующими как в соленой воде при комнатной температуре, так и в пресной воде при пониженной температуре, являются гуминовые кислоты черноольхового низинного торфа: за все время проведения эксперимента величина пропускания эмульсий токсикантов уменьшилась на 11-32% относительно контроля. Выявлены сходства по результатам стабилизирующей способности эмульсии гексадекана и дизельного топлива при повышенной солености и пониженной температуре: максимальный стабилизирующей эффект проявляют гуминовые кислоты, относящиеся к одному типу исходного материала; разность коэффициентов пропускания относительно контроля составила 2%.

The stabilizing ability of peats humic acids of various genesis in the relation to oil and petroleum products under abiotic stress has been studied. It was found that the universal stabilizing agents to hexadecane, diesel fuel and crude oil, acting both in salt water at room temperature and in fresh water at a low temperature, are humic acids of black alder fen peat: for the entire time of the experiment, the emulsion transmission value toxicants decreased by 11-32% relative to control. The similarities were revealed according to the results of the stabilizing ability of the emulsion of hexadecane and diesel fuel at increased salinity and low temperatures: humic acids belonging to the same type of starting material exhibit the maximum stabilizing effect; the difference in transmittance relative to the control was 2%.
INFLUENCE OF BIOCOMPOSITION BASED ON HUMIC ACIDS AND OIL-DEGRADING MICROORGANISMS ON THE EMULSION OF OIL UNDER ABIOTIC STRESS
Authors: Дмитриева Елена Дмитриевна , Герцен Мария Михайловна
Published: March 2022

Определена эмульгирующая способность биокомпозиций на основе гуминовых кислот и микроорганизмов-нефтедеструкторов рода Rhodococcus по отношению к нефти: качественный анализ нефтяных пленок показал, что максимальной нефтеутилизирующей способностью не зависимо от условий абиотического стресса (повышенной солености среды и пониженной температуры) обладают биокомпозиции на основе гуминовых кислот сфагнового верхового торфа + бактерии и гуминовых кислот тростникового низинного торфа + бактерии . Установлено, что высокая степень биодеградации нефти при добавлении суспензии биокомпозиций объясняется механизмом двойного действия бактерий-нефтедеструкторов и гуминовых кислот в условиях нефтезагрязнения: бактерии окисляют нефтепродукты, растворяя их или эмульгируя посредством выделения биосурфактантов. Гуминовые кислоты же являются эффективными стабилизирующими агентами по отношению к нефтепродуктам и, кроме того, являются субстратом для роста внесенных штаммов микроорганизмов.

The emulsifying ability of biocompositions based on peats humic acids and oil-degrading microorganisms of the genus Rhodococcus in the relation to oil was determined: a qualitative analysis of oil films showed that biocompositions based on humic acids of sphagnum highmoor peat + bacteria Rh. erythropolis X5 and humic acids of reed fen peat + bacteria Rh. erythropolis S67 have the maximum oil-utilizing capacity, regardless of the conditions of abiotic stress (increased salinity of the environment and low temperature). It has been established that the high degree of oil biodegradation upon the addition of a suspension of biocompositions is explained by the mechanism of the double action of oil-degrading bacteria and humic acids under conditions of oil pollution: bacteria oxidize oil products, dissolving them or emulsifying them through the release of biosurfactants. Humic acids are effective stabilizing agents in relation to petroleum products and, in addition, are a substrate for the growth of introduced strains of microorganisms.