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 …
A review on computer‐aided chemogenomics and drug repositioning for rational COVID‐19 drug discovery
S Maghsoudi, B Taghavi Shahraki… - Chemical Biology & …, 2022 - Wiley Online Library
Application of materials capable of energy harvesting to increase the efficiency and
environmental adaptability is sometimes reflected in the ability of discovery of some traces in …
environmental adaptability is sometimes reflected in the ability of discovery of some traces in …
Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking, and approach with molecular dynamics, RMSD, RMSF, H …
AM da Fonseca, BJ Caluaco, JMC Madureira… - Molecular …, 2023 - Springer
Abstract Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …
Plant-based phytochemical screening by targeting main protease of SARS-CoV-2 to design effective potent inhibitors
Simple Summary Virtual screening schemes, including molecular docking in conjunction
with molecular dynamics simulation, were accomplished, as they extend an ample …
with molecular dynamics simulation, were accomplished, as they extend an ample …
High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor
Despite the recent availability of vaccines against the acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed …
coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed …
In silico discovery of multi-targeting inhibitors for the COVID-19 treatment by molecular docking, molecular dynamics simulation studies, and ADMET predictions
Abstract Coronavirus disease-2019 (COVID-19), a global pandemic, has currently infected
more than 247 million people around the world. Nowadays, several receptors of COVID-19 …
more than 247 million people around the world. Nowadays, several receptors of COVID-19 …
Biflavonoids from Rhus succedanea as probable natural inhibitors against SARS-CoV-2: a molecular docking and molecular dynamics approach
K Lokhande, N Nawani… - Journal of …, 2022 - Taylor & Francis
The recent outbreak of SARS-CoV-2 has quickly become a worldwide pandemic and
generated panic threats for both the human population and the global economy. The …
generated panic threats for both the human population and the global economy. The …
[HTML][HTML] Prediction of repurposed drugs for Coronaviruses using artificial intelligence and machine learning
The world is facing the COVID-19 pandemic caused by Severe Acute Respiratory Syndrome
Coronavirus 2 (SARS-CoV-2). Likewise, other viruses of the Coronaviridae family were …
Coronavirus 2 (SARS-CoV-2). Likewise, other viruses of the Coronaviridae family were …
Structure-based virtual screening and biochemical validation to discover a potential inhibitor of the SARS-CoV-2 main protease
The recent pandemic caused by SARS-CoV-2 has led the world to a standstill, causing a
medical and economic crisis worldwide. This crisis has triggered an urgent need to discover …
medical and economic crisis worldwide. This crisis has triggered an urgent need to discover …
Assessing potential inhibitors of SARS-CoV-2 main protease from available drugs using free energy perturbation simulations
The main protease (Mpro) of the novel coronavirus SARS-CoV-2, which has caused the
COVID-19 pandemic, is responsible for the maturation of its key proteins. Thus, inhibiting …
COVID-19 pandemic, is responsible for the maturation of its key proteins. Thus, inhibiting …