Synthesis, computational predictions of selective bioactive nicotinamide derivatives and in vitro biological evaluations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.06.048
Abstract: Abstract A series of nicotinamide derivatives were designed and studied in silico molecular docking predictions against inflammatory responsible enzymes (cyclooxygenase-1(1PGG) and cyclooxygenase-2 (4-COX)). The well-predicted compounds were synthesized, characterized by the spectroscopic techniques namely, Proton… read more here.
Keywords: predictions selective; nicotinamide derivatives; synthesis computational; vitro biological ... See more keywords
Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01134
Abstract: Although computational predictions of pharmacokinetics (PK) are desirable at the drug design stage, existing approaches are often limited by prediction accuracy and human interpretability. Using a discovery data set of mouse and rat PK studies… read more here.
Keywords: computational predictions; drug; design stage; drug design ... See more keywords
Assessing computational predictions of antimicrobial resistance phenotypes from microbial genomes
Sign Up to like & getrecommendations! Published in 2024 at "Briefings in Bioinformatics"
DOI: 10.1101/2024.01.31.578169
Abstract: The advent of rapid whole-genome sequencing has created new opportunities for computational prediction of antimicrobial resistance (AMR) phenotypes from genomic data. Both rule-based and machine learning (ML) approaches have been explored for this task, but… read more here.
Keywords: resistance; antimicrobial resistance; computational predictions; assessing computational ... See more keywords
How concerning is a SARS-CoV-2 variant of concern? Computational predictions and the variants labeling system
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Cellular and Infection Microbiology"
DOI: 10.3389/fcimb.2022.868205
Abstract: We herein report a study to evaluate the use of computational prediction of SARS-CoV-2 genetic variations in improving the current variants labeling system. First, we reviewed the basis of the system developed by the World… read more here.
Keywords: system; variants labeling; concerning sars; labeling system ... See more keywords
Computational Predictions for Single Chain Chalcogenide-Based One-Dimensional Materials
Sign Up to like & getrecommendations! Published in 2017 at "Nanomaterials"
DOI: 10.3390/nano7050115
Abstract: Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we… read more here.
Keywords: dimensional materials; computational predictions; one dimensional; predictions single ... See more keywords
Natural Products as Novel Neuroprotective Agents; Computational Predictions of the Molecular Targets, ADME Properties, and Safety Profile
Sign Up to like & getrecommendations! Published in 2022 at "Plants"
DOI: 10.3390/plants11040549
Abstract: Neurodegenerative diseases (NDs) are one of the most challenging public health issues. Despite tremendous advances in our understanding of NDs, little progress has been made in establishing effective treatments. Natural products may have enormous potential… read more here.
Keywords: safety; natural products; molecular targets; novel neuroprotective ... See more keywords