Structure-based virtual screening, molecular docking, and molecular dynamics simulation of VEGF inhibitors for the clinical treatment of ovarian cancer
… The molecular dynamic simulation of the virtual screened compound and best established
compound provides crucial information on geometrical and thermodynamical aspects of the …
compound provides crucial information on geometrical and thermodynamical aspects of the …
In silico study to identify new antituberculosis molecules from natural sources by hierarchical virtual screening and molecular dynamics simulations
… sequentially applied by virtual screening, initially with pharmacophoric modeling, and later
… each established system 100 ns of molecular dynamics simulations were performed and the …
… each established system 100 ns of molecular dynamics simulations were performed and the …
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
… molecular dynamic simulation for the modelled TMPRSS2. … screening through VSW were
considered for MD simulation … all-atom unbiased molecular dynamics simulations on Amber18 …
considered for MD simulation … all-atom unbiased molecular dynamics simulations on Amber18 …
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
… We further used a virtual screening technique to shortlist the … A molecular dynamics study
was preferred due to the lack of … effect and solvation effect through molecular docking [24]. We …
was preferred due to the lack of … effect and solvation effect through molecular docking [24]. We …
Identification of novel Src inhibitors: Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulations
Y Zhang, T Zhang, S Tu, Z Zhang, F Meng - Molecules, 2020 - mdpi.com
… -based virtual screening and molecular docking were carried … after pharmacophore-based
virtual screening, and 10 … subjected to molecular dynamics (MD) simulations involving …
virtual screening, and 10 … subjected to molecular dynamics (MD) simulations involving …
Structure-based virtual screening, molecular docking, molecular dynamics simulation of EGFR for the clinical treatment of glioblastoma
… screened chemical and an established compound were investigated using molecular dynamics
simulation. … This report implies that the virtual screened chemical could be a promising …
simulation. … This report implies that the virtual screened chemical could be a promising …
Anti-HCV and anti-malaria agent, potential candidates to repurpose for coronavirus infection: Virtual screening, molecular docking, and molecular dynamics simulation …
FS Hosseini, M Amanlou - Life sciences, 2020 - Elsevier
… In this study, a virtual screening procedure employing docking of the two different datasets
… In the following to validate the docking result, molecular dynamics simulations were applied …
… In the following to validate the docking result, molecular dynamics simulations were applied …
High-throughput virtual screening, molecular dynamics simulation, and enzyme kinetics identified ZINC84525623 as a potential inhibitor of NDM-1
… comprising virtual screening, molecular docking, and molecular dynamics (MD) simulation is
… In the present study, we have performed virtual screening of lead-like compounds from the …
… In the present study, we have performed virtual screening of lead-like compounds from the …
The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors
… In this research study, we constructed a workflow based on ligand-based virtual screening
integrated with similarity measures with some clinically approved drugs to find potential …
integrated with similarity measures with some clinically approved drugs to find potential …
Identification of NEK7 inhibitors: structure based virtual screening, molecular docking, density functional theory calculations and molecular dynamics simulations
… The Desmond (a Schrödinger LLC package) (Desmond Molecular Dynamics System,
Citation2021), was utilized for 100 ns of molecular dynamic simulation. Molecular docking …
Citation2021), was utilized for 100 ns of molecular dynamic simulation. Molecular docking …
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