An updated review of computer‐aided drug design and its application to COVID‐19
The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …
serious health concerns around the world. The lack of approved drugs or vaccines continues …
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 …
COVID-19 X-ray image segmentation by modified whale optimization algorithm with population reduction
S Chakraborty, AK Saha, S Nama, S Debnath - Computers in Biology and …, 2021 - Elsevier
Abstract Coronavirus disease 2019 (COVID-19) has caused a massive disaster in every
human life field, including health, education, economics, and tourism, over the last year and …
human life field, including health, education, economics, and tourism, over the last year and …
Benchmarking the ability of common docking programs to correctly reproduce and score binding modes in SARS-CoV-2 protease Mpro
The coronavirus SARS-CoV-2 main protease, Mpro, is conserved among coronaviruses with
no human homolog and has therefore attracted significant attention as an enzyme drug …
no human homolog and has therefore attracted significant attention as an enzyme drug …
[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …
to the high mortality and transmission rates. Because the development of new effective …
Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro
O Sheik Amamuddy, GM Verkhivker… - Journal of chemical …, 2020 - ACS Publications
A new coronavirus (SARS-CoV-2) is a global threat to world health and economy. Its dimeric
main protease (Mpro), which is required for the proteolytic cleavage of viral precursor …
main protease (Mpro), which is required for the proteolytic cleavage of viral precursor …
[HTML][HTML] Comparison of the binding energies of approved mpox drugs and phytochemicals through molecular docking, molecular dynamics simulation, and ADMET …
The mpox (previously monkeypox) outbreak in more than 100 non-endemic countries in
2022 posed a serious global health concern. Mpox is emerging as a global public health …
2022 posed a serious global health concern. Mpox is emerging as a global public health …
Machine learning reveals the critical interactions for SARS-CoV-2 spike protein binding to ACE2
SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical
conformations, although several residues of the receptor-binding domain (RBD) differ …
conformations, although several residues of the receptor-binding domain (RBD) differ …
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease
The main protease (Mpro) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-
2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and …
2) is an attractive target for antiviral therapeutics. Recently, many high-resolution apo and …
Phytocompounds of Rheum emodi, Thymus serpyllum, and Artemisia annua Inhibit Spike Protein of SARS-CoV-2 Binding to ACE2 Receptor: In Silico Approach
R Rolta, D Salaria, PP Sharma, B Sharma… - Current pharmacology …, 2021 - Springer
COVID-19, the disease caused by SARS-CoV-2, has been declared as a global pandemic.
Traditional medicinal plants have long history to treat viral infections. Our in silico approach …
Traditional medicinal plants have long history to treat viral infections. Our in silico approach …