bluuebunny/crossref_metadata_2025_split huggingface dataset:
Recent Advancements and Developments of Molecular Dynamics Simulations in the Discovery of Anti‐protozoal Agents
Authors: Dhameliya Tejas M. , Vekariya Drashtiben D. , Vaddoriya Vaidehi N. , Trivedi Yesha M. , Patel Khushi R. , Dholakia Sandip P. 
Published: January 2024

AbstractMolecular dynamics simulations have been developed as the most powerful tool in the field of computational chemistry for the discovery of novel anti‐protozoal agents against malaria. In this review, the recent advancements and developments in the field of molecular dynamics simulations driven identification and optimization of promising anti‐protozoal agents have been highlighted along with the use of advanced simulation softwares, energy calculations, stability parameters, and many more. To the best of our knowledge, the present work has been the first review article to highlight the use of molecular dynamics simulations for the discovery of anti‐plasmodial agents with the aim to dig out the significant insights into the simulations having the applications for the benefit of computational and medicinal chemists.
Identification of Compounds Against Anti‐apoptotic Bcl‐2 Protein Using Docking Studies
Authors: Caro‐Gómez Luis A. , López‐Hidalgo Marisol , Rosas‐Trigueros Jorge L. , Torres‐Rivera Anayetzin , Vázquez‐Hernández José J. , Benítez‐Cardoza Claudia G. 
Published: January 2024

AbstractThe high expression of anti‐apoptotic Bcl‐2 protein in cancer cells can confer resistance to apoptosis, allowing cells to evade cell death signals and continue proliferating. Therefore, Bcl‐2 has become a crucial target for cancer therapy. In this work, we looked for new drugs targeting Bcl‐2 that can induce apoptosis in cancer cells and improve treatment effectiveness like chemotherapy. In silico approaches, such as molecular docking, were used to identify potential new drugs by screening the Enamine collection (HLL‐460) against two conformations of the Bcl‐2 protein obtained by molecular dynamics (MD) simulations. Molecular docking was focused on two specific sites of Bcl‐2; the binding groove and the flexible loop domain (FLD), which play an essential role in regulating the apoptotic process. Compounds with docking scores less than those of the reference drugs (Venetoclax and Taxol) were selected. They were analyzed by PASS online, which predicted putative anti‐cancer properties for ten compounds; of these, three candidates targeted binding groove, five to FLD, and two can bind to both sites; these compounds were selected and analyzed. The drug‐like properties of the ten compounds passed Lipinski's rules, their pharmacokinetic profiles were excellent, safe, and had potential anti‐neoplastic activity.
Synthesis and Characterization of Phenylenediamine Side‐Chain‐Modified 4‐Aminoquinoline Mannich Bases and Evaluation of their in vitro Antimalarial Activity
Authors: Singh Bhupendra , Chetia Dipak , Kumar Kumawat Mukesh 
Published: January 2024

AbstractTwelve novel compounds (Phenylenediamine side chain modified 4‐Aminoquinoline Mannich Bases) were synthesized and characterized by using a variety of analytical and spectroscopic methods. All the synthesized compounds were screened for in‐vitro antimalarial activity on 3D7 strain of Plasmodium falciparum. Synthesized compounds showed MIC values between 1.9 and 125 μg/ml in antimalarial screening (in‐vitro). Two compounds (MIC=1.9 μg/ml or 1.953
0.10 μM and 7.8 μg/ml or 2.200
0.08 μM) were found most potent against chloroquine sensitive 3D7 strain of Plasmodium falciparum which is comparable to standard drug chloroquine (MIC=0.4 μg/ml or 0.106
0.01 μM).
Dicyanostilbene‐Derived Highly Sensitive Two‐Photon Fluorescence Temperature Probe for Live Cell Imaging
Authors: Huang Chibao , Wang Qian , Yan Xiong 
Published: January 2024

AbstractA novel two‐photon fluorescence temperature‐sensitive probe (SP) with the push‐pull electronic architecture (Donor‐π‐Acceptor, D‐π‐A) derived from dicyanostilbene was developed. Its linearly dependent coefficients (R2) between the emission intensity of SP and temperature reached 0.998 and 0.999 in one‐ and two‐photon fluorescence (OPF and TPF), respectively, and corresponding function expressions were IF=−0.0144T+1.2751 (OPF) and IF=−0.0152T+1.2970 (TPF). Its maximum two‐photon excitation wavelength (λmax2) is 750 nm, and the corresponding maximum two‐photon absorption cross‐section (δmax) is 1550 GM. DFT (Density Functional Theory) Calculation demonstrated that the electron cloud densities of two nitrogen atoms (N29 and N31) on two cyano groups are 15.9 and 16.0 times higher than that of nitrogen atom on 9‐carbazolyl group (N13), respectively. This fully indicates that the electron cloud of nitrogen atom on 9‐carbazolyl group is highly delocalized to the fluorophore matrix. SP can be used for live cell imaging and detect cell temperature to diagnose disease within physiological temperature range with excellent photostability and without cytotoxicity.
Ag nanoparticles decorated on Co3O4‐C derived from ZIF‐67: a recyclable catalyst for highly efficient reduction of nitrophenols
Authors: Lang Ding M. A. , Yukuai Tang B. A. , Yusheng Liang B. A. , Su Chen B. A. , Zhou Shuai , Han Fengyan 
Published: January 2024

AbstractSilver‐based nanostructured composites as effective and stable catalysts were successfully designed as the catalyst to reduce the nitrophenols in aqueous solution at room temperature in the presence of NaBH4. The Co3O4‐C composites with regular morphology and adjustable components derived from ZIF‐67 in an air atmosphere at various temperatures (270, 300, and 350 °C) were chosen as a favorable platform to support silver nanoparticles. The acquired silver‐based nanocatalyst (Ag/Co3O4‐C) exhibited excellent catalytic performance towards the hydrogenation of nitrophenols (2‐NP, 3‐NP, and 4‐NP). The calculated rate constant (Kapp) towards the reduction of 4‐NP followed the order: Ag/Co3O4‐C‐300 (0.70 min−1)>Ag/Co3O4‐C‐270 (0.58 min−1)>Ag/Co3O4‐C‐350 (0.46 min−1). Ag/Co3O4‐C‐300 possessed the highest catalytic activity with no induction time during the reaction. What is more, Ag/Co3O4‐C‐300 could reduce 2‐NP and 3‐NP with the rate constant of 0.936 min−1 and 0.391 min−1, respectively. The catalytic activity was higher that many other metal‐based nanocomposites. The excellent catalytic performance was mainly attributed to the abundant active sites on the surface, and the interfacial synergistic effect between Ag and Co3O4‐C, which had a potential driving force for the hydrogenation reaction. In addition, the catalyst remained active even after recirculation experiments. The Ag‐based nanocomposites can be expected to be applied in industrial applications.
Synthesis, Antioxidant and Antituberculosis Evaluation of Eugenol Derivatives from Mannich Condensation
Authors: El Ghallab Yassine , Aainouss Achraf , El Messaoudi My Driss , Derfoufi Sanae 
Published: January 2024

AbstractMannich bases are interesting class of molecules thanks to their various pharmacological properties. This paper presents the synthesis and characterization of eugenol derivatives following Mannich condensation. The in vitro antituberculosis activity of the synthesized derivatives was evaluated by the Resazurin microtiter assay (REMA). The 2,2′‐diphenyl‐1‐picrylhydrazyl (DPPH) free radical scavenging and ferrous cation (FeCl2) chelating tests were used to estimate the antioxidant capacity. All eugenol Mannich bases inhibited the Mycobacterium tuberculosis (Mtb) H37Rv growing. Those of 2‐dimethylaminomethyl‐6‐methoxy‐4‐propenylphenol (1) and 2‐methoxy‐4‐propenyl‐6‐pyrrolidinylmethylphenol (4) were the most active at 10 μg/mL. Additionally, significant antioxidant profile was exhibited by the synthesized derivatives, especially for 2‐dicyclohexylaminomethyl‐6‐methoxy‐4‐propenylphenol (5) that showed an antiradical activity of EC50=20 μg/mL, twice as strong as that of eugenol precursor, and for 2‐methoxy‐6‐methylpiperazinylmethyl‐4‐propenylphenol (3) and compound 4, which were promising iron chelators with EC50 of 0.016 and 0.018 mg/mL, respectively, better than EDTA standard. The molecular docking experiments on two different antituberculosis receptors showed excellent binding affinity of compounds 4 and 5 into the active site of pantothenate kinase (PanK, type I), suggesting PanK as potential molecular target. These encouraging findings showed the importance of Mannich reaction for the development of antitubercular candidates and the improvement of natural products bioactivity.
Metal ion effect on pore size reduction in Mesoporous Aluminosilicate in the presence of TETA as a template and its catalytic performance of CO2 decomposition at lower temperature
Authors: Gowri M. , Chellapandian Kannan 
Published: January 2024

AbstractMesoporous AlSiO4‐33 and Co2+ incorporated Co‐AlSiO4‐15 catalysts are synthesized at room temperature using Triethylenetetramine (TETA) as a template for the purpose of CO2 decomposition. The prepared materials are characterized by FT‐IR, XRD, UV‐DRS, BET, TGA, 27Al NMR and TEM. Based on XRD data, the materials are crystalline in nature. The mesoporosity of the materials with pore sizes of 33 nm (AlSiO4) and 15 nm (Co‐AlSiO4) are confirmed by BET analysis. Consequently, we designated AlSiO4 and Co‐AlSiO4 as AlSiO4‐33 and Co‐AlSiO4‐15. This lowered diameter value for Co‐AlSiO4‐15 may be due to the octahedral coordination of Co2+ ion. In the tetrahedral aluminosilicate framework, the template directs the Co2+ towards octahedral coordination. Due to the octahedral coordination, the bond angle between Si−O−Co is reduced. Due to this reduction, the pore size reduced from 33 nm (AlSiO4‐33) to 15 nm (Co‐AlSiO4‐15). These two catalysts are applied for CO2 decomposition. AlSiO4‐33 is active at 100 °C while Co‐AlSiO4‐6 is active at 150 °C. Co‐AlSiO4‐15 has produced more oxygen than AlSiO4‐33. It may be due to the Co‐AlSiO4‐15 has more bronsted acidic sites than the AlSiO4‐33. Co‐AlSiO4‐15 is reduced the activation energy 67 % while AlSiO4‐33 is reduced 78 % for CO2 decomposition at lower temperatures compare to conventional methods.
Synthesis and in vitro Antibacterial Evaluation of N‐(4‐methoxy‐2‐nitrophenyl)‐β‐alanine Derivatives
Authors: Gelminauskaitė Roberta , Grybaitė Birutė , Vaickelionienė Rita , Šiugždaitė Jūratė , Lelešius Raimundas , Belyakov Sergey , Mickevičius Vytautas 
Published: January 2024

AbstractIn this study a series of N‐(4‐methoxy‐2‐nitrophenyl)‐β‐alanine derivatives were prepared, characterized by the NMR and IR spectroscopic and microanalysis techniques and evaluated for their antibacterial potency against Gram‐positive Staphylococcus aureus and Listeria monocytogenes bacteria strains as well Gram‐negative Escherichia coli and Salmonella enteritidis. The assessment was carried out using the in vitro methodologies. According to the results, the best antibacterial properties were shown by hydrazones with the incorporated thien‐2‐yl and dimethylaminophenyl fragments. According to the data, almost all compounds except N‐alkylated dimethylaminophenyl‐having hydrazone are regarded as bactericidal agents for the used bacteria. The obtained data demonstrate that the above‐mentioned hydrazones could be further selectively explored for the development of antibacterial candidates targeting Gram‐positive and Gram‐negative bacteria.
Population growth and taxes: the effect of regional differences in the Spanish inheritance tax
Authors: González-Val Rafael , Marcén Miriam 
Published: January 2024

AbstractThis paper assesses the impact of inheritance tax on population growth exploiting the quasi-random differences in the inheritance tax across different Spanish regions over the last 20 years. Using a dynamic difference-in-differences approach to municipality population data, we found a robust-positive short-term effect (1–4 years) on the population growth for small inheritances. The impact is sizable and represents roughly 6% of the standard deviation, but this dissipates after 7 years. The heterogeneity analysis by age group reveals a clear positive and lasting response to the inheritance tax benefits for those aged 50–69 years. This is especially seen in municipalities close to the border pointing to migration costs as a key factor in changes of residence in response to the inheritance tax law differences.
A study on vibration-suppression mechanism for risers using flexible structural joints
Authors: Fujiwara Tomo 
Published: January 2024

AbstractThese new mechanisms for suppressing vibration in large diameter intake pipes and pumping systems has been developed for use in Floating Liquefied Natural Gas (FLNG) facilities. Like existing devices such as fairings and strakes, this mechanism is designed for practical use and has a flow path inside the pipe. The mechanism is designed to suppress vibration caused by both float motion and vortex-induced vibration (VIV) due to currents. Experiments were conducted using a scale model, and numerical calculations were used to evaluate the mechanism’s ability to reduce vibration. As a result, the natural frequencies of the pipes were analyzed, and it was found that the vibration damping mechanism, when installed at appropriate locations, can provide effective vibration suppression against the motion of the upper float and vibration caused by VIV due to currents over the entire length of the pipe, even at limited installation locations. On the other hand, it was found that the vibration suppression effect could not be achieved without appropriate positioning, and that the longer the pipe length, the more limited the vibration damping capability.
In vitro and in vivo evaluation of iRoot BP Plus as a coronal sealing material for regenerative endodontic procedures
Authors: Yang Ning , Yang Wenxiao , Shen Rou , Zhang Shengcai , Ma Tianchi , Liu Yao 
Published: January 2024

Abstract
Objectives
To investigate in vitro effects of a nanoparticle bioceramic material, iRoot BP Plus, on stem cells from apical papilla (SCAP) and in vivo capacity to induce pulp-dentin complex formation.

Materials and methods
The sealing ability of iRoot BP Plus was measured via scanning electron microscopy (SEM). SCAP were isolated and treated in vitro by iRoot BP Plus conditioned medium, with mineral trioxide aggregate (MTA) conditioned medium and regular medium used as controls, respectively. Cell proliferation was assessed by BrdU labeling and MTT assay and cell migration was evaluated with wound healing and transwell assays. Osteo/odontogenic potential was evaluated by Alizarin red S staining and qPCR. Pulp-dentin complex formation in vivo was assessed by a tooth slice subcutaneous implantation model.

Results
iRoot BP Plus was more tightly bonded with the dentin. There was no difference in SCAP proliferation between iRoot BP Plus and control groups (P > 0.05). iRoot BP Plus had a greater capacity to elevated cell migration (P < 0.05) and osteo/odontogenic marker expression and mineralization nodule formation of SCAP compared with MTA groups (P < 0.05). Furthermore, the new continuous dentine layer and pulp-like tissue was observed in the iRoot BP Plus group in vivo.

Conclusions
iRoot BP Plus showed excellent sealing ability, promoted the migration and osteo/odontogenesis of SCAP and induced pulp-dentin complex formation without affecting the cell proliferation, which indicated iRoot BP Plus was a promising coronal sealing material in REPs.

Clinical relevance
The coronal sealing materials play crucial roles for the outcomes of REPs. This study showed that iRoot BP Plus has good coronal sealing and promote pulp-dentin complex formation compared with MTA, providing experimental evidences for the clinical application of iRoot BP Plus as a promising coronal seal material in REPs.
Comparison of outcomes between preservation or division of the uterine round ligament in laparoscopic groin hernia repair in females: a meta-analysis and trial sequential analysis
Authors: Zhong W. , Zhang L. , Zhong J. Q. , He X. P. , Liu H. Q. , Zhu W. Q. , Fang C. F. 
Published: January 2024

Abstract
Purpose
The purpose of this study was to perform a meta-analysis comparing the short-term and long-term outcomes in laparoscopic groin hernia repair with or without preservation of the uterine round ligament (URL) in females.

Methods
We searched several databases including PubMed, Web of Science, Cochrane Library, and and CNKI databases. This meta-analysis included randomized clinical trials, and retrospective comparative studies regarding preservation or division of the URL in laparoscopic groin hernia repair in females. Outcomes of interest were age, BMI, type of hernia, type of surgery, operating time, estimated blood loss, time of hospitalization, seroma, concomitant injury, mesh infection, recurrence, uterine prolapse, foreign body sensation, chronic pain, and pregnancy. Meta-analyses and trial sequential analysis were performed with Review Manager v5.3 and TSA software, respectively.

Results
Of 192 potentially eligible articles, 9 studies with 1104 participants met the eligibility criteria and were included in the meta-analysis. There were no significant difference in age (MD-6.58, 95% CI − 13.41 to 0.24; P = 0.06), BMI (MD 0.05, 95%CI − 0.31 to 0.40; P = 0.81), blood loss (MD-0.04, 95% CI − 0.75 to 0.66; P = 0.90), time of hospitalization (MD-0.22, 95% CI-1.13 to 0.69; P = 0.64), seroma (OR 0.71, 95% CI 0.41 to 1.24; P = 0.23), concomitant injury (OR 0.32, 95% CI 0.01 to 8.24; P = 0.68), mesh infection (OR 0.13, 95% CI 0.01 to 2.61; P = 0.18), recurrence (OR 1.13, 95% CI 0.18 to 7.25; P = 0.90), uterine prolapse(OR 0.71, 95% CI 0.07 to 6.94; P = 0.77), foreign body sensation (OR 1.95, 95% CI 0.53 to 7.23; P = 0.32) and chronic pain(OR 1.03 95% CI 0.4 to 2.69; P = 0.95). However, this meta-analysis demonstrated a statistically significant difference in operating time (MD 6.62, 95% CI 2.20 to 11.04; P = 0.0003) between the preservation group and division group. Trial sequential analysis showed that the cumulative Z value of the operating time crossed the traditional boundary value and the TSA boundary value in the third study, and the cumulative sample size had reached the required information size (RIS), indicating that the current conclusion was stable.

Conclusion
In summary, laparoscopic groin hernia repair in women with the preservation of the round uterine ligament requires a longer operating time, but there was no advantage in short-term or long-term complications, and there was no clear evidence on whether it causes infertility and uterine prolapse.
Training using a commercial immersive virtual reality system on hand–eye coordination and reaction time in students: a randomized controlled trial
Authors: Rutkowski Sebastian , Jakóbczyk Aleksandra , Abrahamek Kacper , Nowakowska Aleksandra , Nowak Magdalena , Liska David , Batalik Ladislav , Colombo Vera , Sacco Marco 
Published: January 2024

Abstract
The implementation of VR games opens up a wide range of opportunities for the development of dexterity, speed and precision of movements among various professional groups. The aim of this study was to investigate the effects of a commercial immersive VR music game on hand–eye coordination and reaction time speed in students. This study enrolled 32 individuals, randomly assigned to the experimental or control group. The intervention consisted of a 15-min training session of the immersive music game “Beat Saber”, once a day for 5 consecutive days. The primary outcomes included reaction time measurements: the plate tapping test and the ruler-drop test (Ditrich's test), trial making test (TMT) A and TMT B to assess coordination and visual attention, likewise VR sickness assessment by Virtual Reality Sickness Questionnaire (VRSQ). The secondary outcome included an energy expenditure assessment (SenseWear Armband). The data analysis revealed a statistically significant improvement in hand–eye coordination in the experimental group, with no improvement in the control group. The results were similar in measurements of reaction time. Analysis of the VRSQ questionnaire results showed a statistically significant reduction in oculomotor domain symptoms and total score during successive training days. The immersive VR music game has the potential to improve reaction time and hand–eye coordination in students.

Graphical abstract
Scholarly Works, Academic Lineage, and Doctoral Advisees of Jerald L. Ericksen
Authors: Fosdick Roger , Fried Eliot , Man Chi-Sing 
Published: January 2024

AbstractIn this tribute to Jerald L. Ericksen, we present a multifaceted contribution that honors his exceptional legacy as a scientist, educator, and mentor. The contribution is divided into three sections, each providing a unique perspective on his life and work. Through these sections, we aim to preserve and celebrate Jerry’s legacy, a legacy that extends far beyond his scholarly contributions and reverberates through the lives and careers of those he inspired and guided.
Removal of Atrazine from contaminated water by functionalized graphene quantum dots
Authors: Hellal Ahmed , Abdelsalam Hazem , Tawfik Walid , Ibrahim Medhat A. 
Published: January 2024

AbstractThe limitation of clean water supplies and the increment of water pollution resources, like industrial processes, oil pollution, and herbicides, are urgent reasons for introducing new techniques for treating contaminated water. Atrazine is heavily used as a herbicide due to its high effectiveness and low price. However, its environmental persistence causes water contamination, and human exposure to Atrazine is linked to several health effects. This work presents a simulation study of the possibility of removing the Atrazine from water by functionally activated graphene quantum dots (GQDs), using density functional theory (DFT) at B3LYP/3-21G level. The activity of GQDs C46 with a total dipole moment of 0.9 is enhanced by the attachment of chemical groups; for instance, attaching CN and NO2 groups increases the total dipole moment to 8.744 and 9.123, respectively. The effect of the functionalized groups Carboxyl and cyanide was investigated, and confirmed that there was no structure deformation due to the functionalization process. Analysis of the obtained data shows the remarkable adsorption ability of GQDs activated by CN and NO2 groups toward the removal of atrazine herbicides due to positive adsorption energy 1.31, 128, and 1.3 eV obtained from pristine, carboxyl graphene, and cyanide graphene respectively. According to the calculated total charge on the complexes Atrazine and GQDs and Functionalized GQD, charge transfer mainly depends on the interaction pattern. The values of charges were − 0.02, 0.004, and − 0.004 for pristine, carboxyl, and cyanide graphene, respectively. Therefore, the observed results demonstrated the possibility of applying the chemically modified carbon quantum dots as a potential candidate for the treatment of contaminated water.