In vivo and in silico screening for antimicrobial compounds from cyanobacteria
Sign Up to like & getrecommendations! Published in 2022 at "MicrobiologyOpen"
DOI: 10.1002/mbo3.1268
Abstract: Due to the emerging rise of multi‐drug resistant bacteria, the discovery of novel antibiotics is of high scientific interest. Through their high chemodiversity of bioactive secondary metabolites, cyanobacteria have proven to be promising microorganisms for… read more here.
Keywords: silico screening; silico; vivo silico; screening antimicrobial ... See more keywords
SH2 Ligand Prediction-Guidance for In-Silico Screening.
Sign Up to like & getrecommendations! Published in 2017 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-6762-9_5
Abstract: Systematic identification of binding partners for SH2 domains is important for understanding the biological function of the corresponding SH2 domain-containing proteins. Here, we describe two different web-accessible computer programs, SMALI and DomPep, for predicting binding… read more here.
Keywords: prediction guidance; guidance silico; silico screening; biology ... See more keywords
In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3287-y
Abstract: In silico screening was performed to search for binary solids in which a phenylpiperazine-derivative drug was cocrystallized with a dicarboxylic acid. The phenylpiperazine derivative could be any of 61 such drugs, while the dicarboxylic acid… read more here.
Keywords: solubility advantage; cocrystallization; silico screening; solubility ... See more keywords
In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Journal of Integrative Medicine"
DOI: 10.1007/s11655-021-3504-5
Abstract: To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses. In this study, we performed an in-silico survey of 25 potential natural… read more here.
Keywords: silico screening; sars cov; screening natural; molecular docking ... See more keywords
Exploration of In-silico screening of therapeutic agents against SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111354
Abstract: In the present investigation, molecular docking studies have been performed using AutoDock Vina to investigate the role of ligand-binding affinity at the hydrophobic pocket of COVID-19. The knowledge of the binding of protein receptors with… read more here.
Keywords: exploration silico; hydroxamic acids; silico screening; sars cov ... See more keywords
In silico screening of modulators of magnesium dissolution
Sign Up to like & getrecommendations! Published in 2020 at "Corrosion Science"
DOI: 10.1016/j.corsci.2019.108245
Abstract: Abstract The vast number of small molecules with potentially useful dissolution modulating properties (inhibitors or accelerators) renders currently used experimental discovery methods time- and resource-consuming. Fortunately, emerging computer-assisted methods can explore large areas of chemical… read more here.
Keywords: screening modulators; magnesium dissolution; corrosion; modulators magnesium ... See more keywords
Discovery of novel bacterial topoisomerase I inhibitors by use of in silico docking and in vitro assays
Sign Up to like & getrecommendations! Published in 2018 at "Scientific Reports"
DOI: 10.1038/s41598-018-19944-4
Abstract: Topoisomerases are important targets for antibacterial and anticancer therapies. Bacterial topoisomerase I remains to be exploited for antibiotics that can be used in the clinic. Inhibitors of bacterial topoisomerase I may provide leads for novel… read more here.
Keywords: topoisomerase inhibitors; vitro assays; topoisomerase; silico screening ... See more keywords
Drug repurposing in silico screening platforms.
Sign Up to like & getrecommendations! Published in 2022 at "Biochemical Society transactions"
DOI: 10.1042/bst20200967
Abstract: Over the last decade, for the first time, substantial efforts have been directed at the development of dedicated in silico platforms for drug repurposing, including initiatives targeting cancers and conditions as diverse as cryptosporidiosis, dengue,… read more here.
Keywords: silico screening; repurposing silico; drug repurposing; platforms drug ... See more keywords
In silico screening, molecular docking, and molecular dynamics studies of SNP-derived human P5CR mutants
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2016.1222967
Abstract: Pyrroline-5-carboxylate reductase (P5CR) encoded by PYCR1 gene is a housekeeping enzyme that catalyzes the reduction of P5C to proline using NAD(P)H as the cofactor. In this study, we used in silico approaches to examine the… read more here.
Keywords: p5cr; molecular dynamics; silico screening; snp derived ... See more keywords
In silico screening and in vitro validation of phytocompounds as multidrug efflux pump inhibitor against E. coli
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2022.2029564
Abstract: Abstract Multiple drug resistance (MDR) in bacteria has increased globally in recent times. This has reduced the efficacy of antibiotics and increasing the rate of therapeutic failure. Targeting efflux pump by natural and synthetic compounds… read more here.
Keywords: silico screening; screening vitro; chlorogenic acid; efflux pump ... See more keywords
In Silico Screening of DNA Gyrase B Potent Flavonoids for the Treatment of Clostridium difficile Infection from PhytoHub Database
Sign Up to like & getrecommendations! Published in 2021 at "Brazilian Archives of Biology and Technology"
DOI: 10.1590/1678-4324-2021200402
Abstract: HIGHLIGHTS Flavonoids potentially target GyrB. Screened flavonoids have good bioavailability and no toxicity. Flavonoids could preferentially interact with GyrB and some of them exhibit higher binding affinity towards GyrB than novobiocin. read more here.
Keywords: dna gyrase; potent flavonoids; gyrase potent; screening dna ... See more keywords