Molecular basis of SARS-CoV-2 infection and rational design of potential antiviral agents: modeling and simulation approaches
The emergence in late 2019 of the coronavirus SARS-CoV-2 has resulted in the
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
breakthrough of the COVID-19 pandemic that is presently affecting a growing number of …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
CB-Dock2: Improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting
Y Liu, X Yang, J Gan, S Chen, ZX Xiao… - Nucleic acids …, 2022 - academic.oup.com
Protein-ligand blind docking is a powerful method for exploring the binding sites of receptors
and the corresponding binding poses of ligands. It has seen wide applications in …
and the corresponding binding poses of ligands. It has seen wide applications in …
Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: an in-silico approach
R Singh, VK Bhardwaj, R Purohit - Computers in Biology and Medicine, 2021 - Elsevier
Abstract The Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the
causative agent of the COVID-19 pandemic. Currently, there are no particular antivirals …
causative agent of the COVID-19 pandemic. Currently, there are no particular antivirals …
Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors
Abstract Coronavirus disease 2019 (COVID-19) is a recent pandemic that caused serious
global emergency. To identify new and effective therapeutics, we employed a drug …
global emergency. To identify new and effective therapeutics, we employed a drug …
Potential inhibitors targeting papain-like protease of SARS-CoV-2: two birds with one stone
H Jiang, P Yang, J Zhang - Frontiers in chemistry, 2022 - frontiersin.org
Severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2), the pathogen of the
Coronavirus disease-19 (COVID-19), is still devastating the world causing significant chaos …
Coronavirus disease-19 (COVID-19), is still devastating the world causing significant chaos …
Potential of Marine Terpenoids against SARS-CoV-2: An In Silico Drug Development Approach
In an emergency, drug repurposing is the best alternative option against newly emerged
severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. However, several …
severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. However, several …
[HTML][HTML] Targeting SARS-CoV-2 RNA-dependent RNA polymerase: An in silico drug repurposing for COVID-19
Background: The coronavirus disease 2019 (COVID-19) pandemic, caused by severe acute
respiratory syndrome coronavirus-2 (SARS-CoV-2), took more lives than combined …
respiratory syndrome coronavirus-2 (SARS-CoV-2), took more lives than combined …
Dockey: a modern integrated tool for large-scale molecular docking and virtual screening
Molecular docking is a structure-based and computer-aided drug design approach that
plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most …
plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most …
Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method
The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a
high transmission rate with currently no drugs or vaccines approved. An alternative powerful …
high transmission rate with currently no drugs or vaccines approved. An alternative powerful …