[HTML][HTML] In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations
… in silico techniques for the discovery of potential inhibitors to … by virtual screening, initially
with pharmacophoric modeling, and … 100 ns of molecular dynamics simulations were performed …
with pharmacophoric modeling, and … 100 ns of molecular dynamics simulations were performed …
In silico virtual screening, characterization, docking and molecular dynamics studies of crucial SARS-CoV-2 proteins
M Alazmi, O Motwalli - … of Biomolecular Structure and Dynamics, 2021 - Taylor & Francis
… for each protein-ligand complex provides the insights that Baicalin has a potential to target
… Our studies propose Baicalin and Limonin in combination to be studied in vitro and in vivo …
… Our studies propose Baicalin and Limonin in combination to be studied in vitro and in vivo …
Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach
R Majumder, M Mandal - … of Biomolecular Structure and Dynamics, 2022 - Taylor & Francis
… Furthermore, molecular dynamic simulation studies of the top six compounds which have a
… , our In silico results indicate that the above-mentioned compounds may have the potential to …
… , our In silico results indicate that the above-mentioned compounds may have the potential to …
In Silico Exploration of Novel Tubulin Inhibitors: A Combination of Docking and Molecular Dynamics Simulations, Pharmacophore Modeling, and Virtual Screening
… at first, to explain the possible binding mode of compound 9IV… , molecular docking and
molecular dynamics studies of this … Molecular dynamics (MD) simulation studies were performed …
molecular dynamics studies of this … Molecular dynamics (MD) simulation studies were performed …
… of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation …
… A Molecular Dynamic simulation was carried out to study the binding … analysis of molecular
dynamics simulations is a popular method for accounting for essential system dynamics over …
dynamics simulations is a popular method for accounting for essential system dynamics over …
Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2
S Mahmud, MAR Uddin, GK Paul… - Briefings in …, 2021 - academic.oup.com
… -2 due to its rapid and accurate screening capability from a vast small molecule library [50–52]. …
Since this study is solely based on multiple computational tools and simulation studies, it …
Since this study is solely based on multiple computational tools and simulation studies, it …
E-pharmacophore modelling, virtual screening, molecular dynamics simulations and in-silico ADME analysis for identification of potential E6 inhibitors against cervical …
… screening in the HTVS (high-throughput virtual screening) … was put for molecular dynamics
simulations studies and it … quite stable for the whole 15ns simulation period. Interestingly, this …
simulations studies and it … quite stable for the whole 15ns simulation period. Interestingly, this …
[HTML][HTML] … inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation
… The stability of the compounds- in complex with viral protease was analyzed by Molecular
Dynamics simulation studies, and was found to be stable over the course of 20 ns simulation …
Dynamics simulation studies, and was found to be stable over the course of 20 ns simulation …
In silico analysis to identify potential antitubercular molecules in Morus alba through virtual screening and molecular dynamics simulations
… , Rutin and Isoquercitrin have potential to inhibit the Mtb by inhibiting their protein activities
which are essential for its survival. Further simulation studies also found that the complexes of …
which are essential for its survival. Further simulation studies also found that the complexes of …
Identification of potential anti-TMPRSS2 natural products through homology modelling, virtual screening and molecular dynamics simulation studies
RV Chikhale, VK Gupta, GE Eldesoky… - … and Dynamics, 2021 - Taylor & Francis
… Further, they have adopted three natural small molecules, Withanone and Withaferin-A …
molecular docking followed by MD simulation studies. Camostat was used as a control molecule. …
molecular docking followed by MD simulation studies. Camostat was used as a control molecule. …