Miracle-dz/UniFAR-FTUs huggingface dataset:
Localized orbitals for optimal decomposition of molecular properties

Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular orbitals (either canonical self-consistent field orbitals, or Lowdin natural orbitals obtained from a general wavefunction) into the localized property-optimized orbitals (LPOs), which can be used for building the most accurate (in the Frobenius norm sense) approximation to the first-order reduced density matrix in form of the sum of localized mono- and diatomic terms. In this way any, any one-electron molecular property can be decomposed into contributions associated with individual atoms and the pairs of atoms, with the upper bound for the decomposition acucracy known in advance due to Cauchy-Bunyakovsky-Schwarz inequality. In addition, an algorithm is proposed for obtaining 'the Chemist's LPOs' (CLPOs) set of localized orbitals containing a single orbital per a pair of electrons and forming an idealized Lewis structure with the one-electron properties which are closest to the properties obtained from the original many-electron wavefunction. The computational algorithms for constructing LPOs and CLPOs as well as their underlying atomic hybrid orbitals (AHOs and LHOs respectively) from the results of quantum-chemical calculations are presented and their implementation within the open-source freeware program JANPA (this http URL ) is discussed. The performance of the proposed orbital localization procedures is assessed using the test set of density matrices of 33432 small molecules obtained at Hartree-Fock and 2-nd order Moller-Plesset theory levels.
The rapid emergence of two-dimensional nanomaterials for high-performance separation membranes

Membrane-based nanotechnologies have gained growing attention in various separation fields due to advantages such as high energy efficiency and ecofriendliness. However, the limited and empirical design parameters of conventional membranes greatly slow down research progress on rapid and efficient molecular separations. Two-dimensional materials (2DMs) – e.g., graphene, MoS2, MXene, metal–organic frameworks, and covalent organic framework nanosheets – are rapidly emerging in the development of membranes with high selectivity and permeability. The rational tunability and precise control of interlayer distances and/or nanoporous apertures of 2DMs enable 2DM-based membranes to achieve highly specific separations. Furthermore, the ultrathin structure of 2DMs offers minimal transport resistance and thus leads to extraordinary flux rates. This review briefly outlines recent approaches in the use of various 2DMs for membrane designs. Some remarkable performances of 2DM-based membranes and their separation mechanisms are also noted. Challenges and future directions toward molecular-level designs of membranes with 2DMs are additionally discussed.
Pattern and etiological factors of surgical site infection among patients undergone surgery at Sir Salimullah Medical College and Mitford Hospital, Dhaka, Bangladesh

Background: Surgical site infections (SSIs) has been reported to be one of the most common causes of nosocomial infections which accounting for 20% to 25% worldwide. Despite recent advances in aseptic techniques, SSIs continue to be a major source of morbidity and mortality in developing countries and continue to represent about a fifth of all healthcare-associated infections. The aim of the study was to assess the pattern and etiological factors of surgical site infection among the patients who had undergone in surgery.Methods: This study was a cross-sectional study conducted at the department of surgery in Sir Salimullah Medical College and Mitford Hospital (SSMC and MH), Dhaka, Bangladesh from August 2017 to July 2018. Total 160 admitted patients who had undergone surgical procedures during the study period were assessed and interviewed.Results: The mean±SD age of the participants was 51.79±11.30 SD years. About 59% were male and 41% were female. Most of them came from rural areas (61%). Surgeries were done in different indications and 21% developed SSI. Of all SSIs, 73% were superficial and 27% were deep infections. The most common organism involved in SSI was S. aureas (42.4%), followed by E. coli (27.3%), P. aeruginosa (12.1%), bacteroids (12.1%), and Klebsiella spp. (6.1%). Meropenem was the most sensitive drug followed by Ceftriaxone. Gentamycin showed cent percent sensitivity on the gram-negative organisms.Conclusions: The incidence of SSIs was found in about one-fifth of the post-surgical cases, where Staphylococcus aureus was the most prevalent organism.
Efficacy of oral nifedipine as a tocolytic agent

Background: Preterm birth is defined as birth at less than 37 weeks period of gestation, is the most important single determinant of adverse infant outcome in terms of both survival and quality of life. The need for tocolysis in terms of safety and efficacy is necessary to decrease perinatal mortality and morbidity in preterm labour. This study was aimed to evaluate the effectiveness of nifedipine as a tocolytic for inhibiting uterine contraction in threatened preterm labour.Methods: It was a prospective, nonblinded, single centred, randomized control trial. This study included 100 cases of preterm labour admitted in department of obstetrics and gynaecology, KIMSH, Bangalore, who satisfied the inclusion and exclusion criteria and were administered with nifedipine tocolysis.Results: 100 cases of preterm were evaluated for the prolongation of pregnancy for more than 48 hours. Prolongation of pregnancy till term was observed in 88% of the cases administered with nifedipine tocolysis. The mean gestational age in each group was 32.58±1.95 weeks. Nifedipine had very few side effects, namely tachycardia and headache and no changes in fetal heart rate.Conclusions: In this study oral nifedipine was found to be efficacious in prolongation of pregnancy for more than 48 hours with the ease of oral administration and with minimal dose tocolytic effect was achieved. It had minimal maternal and neonatal side effects and eliminate the need for intensive maternal monitoring.
Antifungical and immunomodulatory activities from Caesalpinia pulcherrima extracts

Caesalpinia pulcherrima is a species widely used in folk medicine for various diseases such as fever, infections and mouth ulcers. In addition, scientific studies have reported medicinal properties such as antitumor, antiviral, antibacterial and antifungal. Therefore, the objective of this work was to evaluate if organic extracts obtained from leaves of C. pulcherrima have medicinal properties. Three organic extracts were obtained (hexane, ethyl acetate and ethanol) from the leaves collected from the Soxhlet equipment. The characterization was made by GC-MS and UPLC-MS and biological properties as antioxidant (AAT, DPPH, ABTS and lipid peroxidation radicals), antimicrobial, cytotoxicity and immunostimulant (using splenocytes of mice Balb/c) were investigated. Results showed several classes of secondary metabolites, but the ethyl acetate showed more phenols and flavonoids than the other extracts. Extracts showed good results in antioxidant tests, especially the ethyl acetate, but did not show antibacterial activity. The fungal evaluation showed high antifungal properties, especially the hexanic and the ethyl acetate against Candida tropicalis, Aspergillus terreu, Candida krusei and Cryptococcus neoformans strains. Cytotoxicity evaluation showed that under 25 μg/mL are the safety doses that can be used for in vitro tests, besides that, extracts were able to induce cytokine stimulation. These results show that the ethyl acetate extract was the best formulation found in this study to be used against fungal infections, for antioxidant proposes and for promote immunostimulation.
Chemical Fractions of Phosphorus: The Effect of Soil Orders, Soil Properties, and Land Use

ABSTRACT Low availability of phosphorus (P) in Turkish soils is a significant problem of agricultural production depending on carbonates in slightly weathered and iron/aluminum oxides in highly weathered soils. Thus, crop-based P fertilization along with inherited nature of P partition can lead to changes in the amounts and geochemical fractions of phosphorus. For this reason, horizon-based surface samples were taken from 16 soil series that belong to four orders with different pedotransfer functions. The geochemical phosphorus fractions were sequentially extracted by sodium bicarbonate (NaHCO3), sodium hydroxide (NaOH), citrate-dithionite-bicarbonate buffer system (CBD), hydrochloric acid (HCl), and aqua-regia. Results indicated that weathering sequence was inversely related to plant available P fractions. The fertilizer P was possibly converted to HCl-extractable (Ca-Pi) fraction in calcareous soils through NaOH-Po and NaHCO3-Po fractions whereas it accumulated in the CBD-P fraction in relatively weathered soils. The carbonates and Al/Fe oxides were most significant constituents in P partitioning as consequences of parent material and weathering chronosequence.
Direct Antibiotic Activity of Bacillibactin Broadens the Biocontrol Range of <named-content content-type='genus-species'>Bacillus amyloliquefaciens</named-content> MBI600

Bacillus amyloliquefaciens is considered the most successful biological control agent due to its ability to colonize the plant rhizosphere and phyllosphere where it outgrows plant pathogens by competition, antibiosis, and inducing plant defense. Its antimicrobial function is thought to depend on a diverse spectrum of secondary metabolites, including peptides, cyclic lipopeptides, and polyketides, which have been shown to target mostly fungal pathogens. In this study, we isolated and characterized the catecholate siderophore bacillibactin by B. amyloliquefaciens MBI600 under iron-limiting conditions and we further identified its potential antibiotic activity against plant pathogens. Our data show that bacillibactin production restrained in vitro and in planta growth of the nonsusceptible (to MBI600) pathogen Pseudomonas syringae pv. tomato. Notably, it was also related to increased antifungal activity of MBI600. In addition to bacillibactin biosynthesis, iron starvation led to upregulation of specific genes involved in microbial fitness and competition. IMPORTANCE Siderophores have mostly been studied concerning their contribution to the fitness and virulence of bacterial pathogens. In the present work, we isolated and characterized for the first time the siderophore bacillibactin from a commercial bacterial biocontrol agent. We proved that its presence in the culture broth has significant biocontrol activity against nonsusceptible bacterial and fungal phytopathogens. In addition, we suggest that its activity is due to a new mechanism of action, that of direct antibiosis, rather than by competition through iron scavenging. Furthermore, we showed that bacillibactin biosynthesis is coregulated with the transcription of antimicrobial metabolite synthases and fitness regulatory genes that maximize competition capability. Finally, this work highlights that the efficiency and range of existing bacterial biocontrol agents can be improved and broadened via the rational modification of the growth conditions of biocontrol organisms.
Effect of Mycorrhizal Inoculation on Growth and Nutrients Uptake of Maize Grown on Crude Oil Contaminated Soil

This study was carried out to evaluate the effect of mycorrhizal inoculation on the growth and nutrients uptake of maize planted in crude oil-contaminated soil. About 10 kg sterilized topsoil was contaminated with Bonny light crude oil (BLCO) at different concentrations: 0, 200, 300, and 500 ml/pot. Maize was sown at three seeds per pot and later thinned to two stands per pot after two weeks. Inoculation in treatments containing AM consisted of 20 g of Glomus clarum. Data on residual TPH content of the soil, plant height, number of leaves, fresh and dry weights, and nutrients uptake were collected at 4, 8, and 12 weeks after sowing (WAS). The 2 x 4 factorial experiment was laid in a completely randomized design and replicated 3 times. The results obtained indicated that AM inoculated maize had higher and significantly (p˂0.05) nitrogen, phosphorus, potassium, calcium, plant height, number of leaves, fresh and dry weights. Significantly (p˂0.05) lower residual TPH content was recorded with treatments inoculated with AM fungi compared to non-AM fungi inoculated treatments. AM colonization resulted in enhanced nutrients uptake thus, improving the physiological parameters of the test crop.
Computationally Assisted Lead Optimization of Novel Potent and Selective MAO-B Inhibitors

A series of dietary flavonoid acacetin 7-O-methyl ether derivatives were computationally designed aiming to improve the selectivity and potency profiles against monoamine oxidase (MAO) B. The designed compounds were evaluated for their potential to inhibit human MAO-A and -B. Compounds 1c, 2c, 3c, and 4c were the most potent with a Ki of 37 to 68 nM against MAO-B. Compounds 1c–4c displayed more than a thousand-fold selectivity index towards MAO-B compared with MAO-A. Moreover, compounds 1c and 2c showed reversible inhibition of MAO-B. These results provide a basis for further studies on the potential application of these modified flavonoids for the treatment of Parkinson’s Disease and other neurological disorders.
Short-term functional results of surgical management of fractures of olecranon process of ulna by locking hook plate

Background: The aim was to study functional results of fixation of fractures of olecranon process of ulna by locking hook plate.Methods: The study was conducted on 30 patients who underwent fixation of olecranon fracture by locking hook plate in department of orthopaedics, GMCH Aurangabad from September 2018 to September 2020. Patients were assessed functionally using Mayo elbow performance score and radiologically using serial follow up radiographs of elbow.Results: At 2 year follow up of 30 patients of all types of olecranon fracture treated by locking hook plate, no patient had evidence of non-union or loss of reduction or any other major complications. In our study 21 patients (70%) showed excellent results, 6 patients (20%) showed good results and 3 patients (10%) showed fair results. None of the patients in our study showed poor results. 3 patients (10%) had superficial infection which were treated by adequate antibiotics after doing culture and sensitivity testing and 4 patients (13.33%) had symptomatic metal prominence which underwent implant removal after union of fracture.Conclusions: Fixation of all types of fractures of olecranon by locking hook plate is good alternative to other methods of fixation like tension band wiring, intramedullary fixation using screw tension band wiring which are used only in selected cases. In our study we conclude that locking hook plate is excellent modality of treatment for all types of fractures of olecranon, it gives excellent functional and radiological outcome with minimal complication and stable fixation of all types of fractures including transverse as well as comminuted fractures.
Latent Pathogenic Fungi in the Medicinal Plant Houttuynia cordata Thunb. Are Modulated by Secondary Metabolites and Colonizing Microbiota Originating from Soil

Abstract Latent pathogenic fungi (LPFs) affect plant growth, but some of them may stably colonize plants. LPFs were isolated from healthy Houttuynia cordata rhizomes to reveal this mechanism and identified as Ilyonectria liriodendri, an unidentified fungal sp. , and Penicillium citrinum. Sterile H. cordata seedlings were cultivated in sterile or non-sterile soils and inoculated with the LPFs, followed by the plants’ analysis. The in vitro antifungal activity of H. cordata rhizome crude extracts on LPF were determined. The effect of inoculation of sterile seedlings by LPFs on the concentrations of rhizome phenolics was evaluated. The rates of in vitro growth inhibition amongst LPFs were determined. The LPFs had a strong negative effect on H. cordata in sterile soil; microbiota in non-sterile soil eliminated such influence. There was an interactive inhibition among LPFs; the secondary metabolites also regulated their colonization in H. cordata rhizomes. LPFs changed the accumulation of phenolics in H. cordata. The results provide that colonization of LPFs in rhizomes was regulated by the colonizing microbiota of H. cordata, the secondary metabolites in the H. cordata rhizomes, and the mutual inhibition and competition between the different latent pathogens.
Comparison of pneumatic lithotripsy versus laser lithotripsy for upper ureteral calculi

Background: Several modalities are available for upper ureteric stone fragmentation. From them pneumatic and holmium: yttrium-aluminum-garnet lithotripsy has favourable outcomes. In this study we studied 50 patients who underwent ureteroscopic pneumatic lithotripsy or laser lithotripsy. This study aims to to compare the outcome of PL and LL in the management of upper ureteric calculi.Methods: This is a prospective, randomized study of 50 cases; 25 cases of TUL with pneumatic lithotripter and 25 cases of TUL with laser lithotripter over two years. The purpose of this study was to analyze the factors predicting the stone-free rate, assess the complications following PL and LL, and assess the need for a second procedure if retropulsion of calculi occurs.Results: Two groups were similar in age, gender, mean size of stones, retropulsion and complications. There was a statistical difference in terms of stone free rate in favour of LL group (p≤0.05) and mean operative time in favor of the PL group (p≤ 0.05). Conclusions: In conclusion, we found that both the PL and LL approaches were effective and safe for upper ureteric calculi, but the LL method had advantages, especially in stone free rate, over the PL treatment. Another advantage of the LL method was safe stone fragmentation in upper ureteral calculi due to lower retropulsion rate in contrast with the PL method.
Biochemical and histopathological evaluation of an in vivo model of breast cancer

Though, the clinical management of breast cancer has improved significantly over the past 30 years, it still remains the leading cause of cancer-related female death worldwide. Prevention is the fundamental issue in breast cancer control, for which identification markers in terms of initiation and promotion are necessary. To understand this, an animal model which can recapitulate the early symptoms of breast cancer development and progression is required. Present study is an attempt to develop a convenient and economical in-vivo animal model of breast cancer suitable to conduct such study. Female Wistar and SD rats were injected with different doses and routes of administration of 7, 12-Dihydroxymethylbenz (a) anthracene (DMBA). Animals were observed for the presence of visible/palpable tumours in mammary glands. Various parameters (Tumor morphology, oxidative stress and histopathological studies were studied in different tissues (mammary, lungs, kidney, liver) after the appearance of mammary tumours in rats. After 14 weeks all the animals developed breast carcinomas. The results of this study revealed a significant difference in oxidative stress parameters between DMBA treated and control groups and these alterations were strain dependent. The H&E staining of mice mammary tissue showed development of metaplastic triple negative breast cancer. Immunohistochemistry observation confirmed the triple negative nature of mammary tumours developed in the mice. Data confirmed that DMBA can be used as breast cancer initiator and present model can be further exploited to screen potential anti-breast cancer compounds in vivo.
“WHAT IS OUV” REVISITED: A COMPUTATIONAL INTERPRETATION ON THE STATEMENTS OF OUTSTANDING UNIVERSAL VALUE

Abstract. The Statements of Outstanding Universal Value (OUV) concerns the core justification for nominating and inscribing cultural and natural heritage properties on the UNESCO World Heritage List, ever since 2007. Ten criteria are specified and measured independently for the selection process. The 2008 ICOMOS Report “What is OUV” has been a successful example to interpret OUV as an integral concept by inspecting the associations of the selection criteria in all inscribed properties. This paper presents a novel methodology for interpreting OUV using computational techniques of Natural Language Processing, Machine Learning, and Graph Visualization. Firstly, frequent phrases appearing in Statements of OUV are used to construct a lexicon for each selection criterion; Secondly, three similarity matrices are constructed as graphs to represent the pair-wise associations of the criteria; Lastly, the lexicon and graphs are visualized in 2D. The study shows that the lexicon derived from computational techniques can capture the essential concepts of OUV, and that the selection criteria are consistently associated with each other in different similarity metrics. This study provides a quantitative and qualitative interpretation of the Statements of OUV and the associations of selection criteria, which can be seen as an elaborated computational extension of the 2008 Report, useful for future inscription and evaluation process of World Heritage nominations.
Virulence of Phytophthora infestans isolates from potato in Spain

The oomycete Phytophthora infestans is responsible for the disease known as late blight in potato and tomato. It is the plant pathogen that has caused the greatest impact on humankind so far and, despite all the studies that have been made, it remains the most important in this crop. In Spain during the last years a greater severity of the disease has been observed in both, potato and tomato, probably due to genetic changes in pathogen populations described recently. The aim of this study was the characterization of the physiological strains of 52 isolates of P. infestans obtained in different potato-growing areas in Spain. For this purpose, inoculations on detached leaves were performed in order to determine compatibility or incompatibility reactions. A total of 17 physiological races were found. The less frequent virulence factors were Avr5 and Avr8. By studying the epidemiology of the pathogen, a specific breeding program for late blight resistance can be implemented.