Quantum DFT analysis and molecular docking investigation of various potential breast cancer drugs.

Breast cancer is among the deadliest cancers worldwide, highlighting the urgent need for effective treatments. This study employs density functional theory (DFT) and molecular docking analyses to evaluate the anti-cancer efficacy and specificity of drug molecules lapatinib, tucatinib, neratinib, anastrozole, and letrozole. DFT analysis provides comprehensive insights into the structural, electronic, optical, and vibrational properties of these drugs, helping to elucidate their molecular stability and reactivity through global reactivity descriptors.

Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach.

Context: Indandione-based materials are promising candidates for organic electronics, offering high electron mobility and tunable optoelectronic properties. In this study, we explore the optoelectronic and photovoltaic properties of indandione-based donor-acceptor (D-A) materials, specifically (R1) and (R2), by introducing malononitrile group acceptors into their molecular structure. These strong electron-withdrawing acceptors are designed to enhance charge transfer and overall material performance.

Time Series Modeling of Tuberculosis Cases in India from 2017 to 2022 Based on the SARIMA-NNAR Hybrid Model.

Tuberculosis (TB) is still one of the severe progressive threats in developing countries. There are some limitations to social and economic development among developing nations. The present study forecasts the notified prevalence of TB based on seasonality and trend by applying the SARIMA-NNAR hybrid model.

In silico and structure-based evaluation of deleterious mutations identified in human Chk1, Chk2, and Wee1 protein kinase.

Checkpoint kinases Chk1, Chk2, Wee1 are playing a key role in DNA damage response and genomic integrity. Cancer-associated mutations identified in human Chk1, Chk2, and Wee1 were retrieved to understand the function associated with the mutation and also alterations in the folding pattern. Therefore, an attempt has been made to identify deleterious effect of variants using in silico and structure-based approach.

Vitamin C and its therapeutic potential in the management of COVID19.

COVID19 has emerged as one of the worst pandemics in the history of mankind. Several vaccines have been approved by different government agencies worldwide, but data on their efficacy and safety are limited, and distribution remains a massive challenge. As per WHO, personal immunity is vital for protection against COVID19.

Vibrio cholerae O139 genomes provide a clue to why it may have failed to usher in the eighth cholera pandemic.

Cholera is a life-threatening infectious disease that remains an important public health issue in several low and middle-income countries. In 1992, a newly identified O139 Vibrio cholerae temporarily displaced the O1 serogroup. No study has been able to answer why the potential eighth cholera pandemic (8CP) causing V.

Microbiome Profiling of Enterotoxigenic Escherichia coli (ETEC) Carriers Highlights Signature Differences between Symptomatic and Asymptomatic Individuals.

Enterotoxigenic Escherichia coli (ETEC) is an important cause of diarrhea in children in low- and middle-income countries (LMICs). However, large-scale pathogen burden studies in children have identified ETEC in the guts of both symptomatic patients and controls. The factors that influence this balance are poorly understood, but it is postulated that the gut microbiome may play a role in either resistance or progression to disease.

Invasive weed optimization coupled biomass and product dynamics of tuning soybean husk towards lipolytic enzyme.

Waste to the product approach was proposed for tuning environ-threat soybean husk towards lipolytic enzyme by integrating the invasive weed optimization with biomass and product dynamics study. The invasive weed optimization constitutes based on the non-linear regression model results in a 47 % enhancement in lipolytic enzyme using the optimization parameters of 7% Sigma Final, 9% exponent; S of 5 with a population size of 35 and Max. generations of 99.

Phylogenetic and antimicrobial drug resistance analysis of O1 isolates from Ghana.

We investigated the evolution, phylogeny and antimicrobial resistance of O1 isolates (VCO1) from Ghana. Outbreak and environmental sources of VCO1 were characterized, whole-genome sequenced and compared to globally available seventh pandemic (7P) strains of at SNP resolution. Final analyses included 636 isolates.

Antimicrobial and dye degradation application of fungi-assisted silver nanoparticles and utilization of fungal retentate biomass for dye removal.

The present study utilized Aspergillus spp. for the synthesis of silver nanoparticles (AgNPs); the developed AgNPs were categorized using analytical techniques, that is, ultraviolet-visible (UV-vis) spectrophotometer, Zeta-potential, dynamic light scattering (DLS), and transmission electron microscopy (TEM). A sharp peak of 463 nm highlighted the synthesis of AgNPs; further Zeta-potential of -16 mV indicates stability of synthesized AgNPs.

Engineering aspects of immobilized lipases on esterification: A special emphasis of crowding, confinement and diffusion effects.

Cross-linked enzyme crystal (CLEC) and sol-gel entrapped pseudomonas sp. lipase were investigated for the esterification of lauric acid with ethanol by considering the effects of reaction conditions on reaction rate. The activation energy for the reaction was estimated to be 1097.

Adoption of Electronic Health Records: A Roadmap for India.

Objectives: The objective of the study was to create a roadmap for the adoption of Electronic Health Record (EHR) in India based an analysis of the strategies of other countries and national scenarios of ICT use in India.

Methods: The strategies for adoption of EHR in other countries were analyzed to find the crucial steps taken. Apart from reports collected from stakeholders in the country, the study relied on the experience of the author in handling several e-health projects.

Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations.

The structure-activity relationship of the anticoagulant drug warfarin were studied by studying two enantiomeric forms (S-form and R-form) of warfarin and its protonated as well as deprotonated structures in aqueous media using density functional theory (DFT). Theoretically computed Raman and IR spectra of all the computed structures were compared and their specific vibrational spectroscopic signatures were discussed. The percentage contributions of individual normal modes of warfarin, which provides direct evidence of the different molecular activity due to change in relative atomic position of atoms in molecule, were investigated through potential energy distribution (PED).

Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study.

Raman spectra of neat pyrrole (C(4)H(5)N) and its binary mixtures with dichloromethane (CH(2)Cl(2), DCM) with varying mole fractions of C(4)H(5)N from 0.1 to 0.9 were recorded in order to monitor the influence of molecular interaction on spectral features of selected vibrational bands of pyrrole in the region 600-1600 cm(-1).