Browsing Life sciences and Bio-engineering by Author "Shadrack, Daniel"
Now showing items 1-6 of 6
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Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from Withania somnifera: a molecular dynamics study
Vuai, Said; Onoka, Isaac; Sahini, Mtabazi; Swai, Hulda; Shadrack, Daniel (Taylor & Francis Online, 2021-09-14)The search for therapeutic small molecules and vaccines for Covid-19 treatment is an urgent but evolving topic. The virus has claimed over 3,782,490 lives (as of 12 June 2021), with the figure expected to rise due to the ... -
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
Shadrack, Daniel; Deogratias, Geradius; Kiruri, Lucy; Swai, Hulda; Vianney, John-Mary; Nyandoro, Stephen (Elsevier Ltd., 2021-06)The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational ... -
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
Shadrack, Daniel; Deogratias, Geradius; Kiruri, Lucy; Swai, Hulda; Vianney, John-Mary; Nyandoro, Stephen (Elsevier Inc., 2021-02-23)The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational drug ... -
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics
Shadrack, Daniel; Deogratias, Geradius; Kiruri, Lucy; Onoka, Isaac; Vianney, John-Mary; Swai, Hulda; Nyandoro, Stephen (Springer Nature, 2021-07-08)Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. ... -
Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19
Vuai, Said; Ogedjo, Marcelina; Onoka, Isaac; Sahini, Mtabazi; Swai, Hulda; Shadrack, Daniel (Taylor & Francis online, 2021-11-09)As the coronavirus disease 19 (COVID-19) pandemic continues to pose a health and economic crisis worldwide, the quest for drugs and/or vaccines against the virus continues. The human transmembrane protease serine 2 (TMPRSS2) ... -
Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle
Shadrack, Daniel; Kiruri, Lucy; Swai, Hulda; Nyandoro, Stephen (Springer Nature, 2021-04-14)Solvents play an important role in host-guest intermolecular interactions. The kinetics and residence time of Toussaintine-A (TouA) unbinding from chitosan was investigated by means of well-tempered metadynamics and ...