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 …
Antiviral fungal metabolites and some insights into their contribution to the current COVID-19 pandemic
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreak, which
started in late 2019, drove the scientific community to conduct innovative research to contain …
started in late 2019, drove the scientific community to conduct innovative research to contain …
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and …
Abstract SARS-CoV-2, the viral particle, is responsible for triggering the 2019 Coronavirus
disease outbreak (COVID-19). To tackle this situation, a number of strategies are being …
disease outbreak (COVID-19). To tackle this situation, a number of strategies are being …
Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and …
The disease outbreak of Coronavirus disease-19 (COVID-19), caused by the novel SARS-
CoV-2 virus, remains a public health concern. COVID-19 is spreading rapidly with a high …
CoV-2 virus, remains a public health concern. COVID-19 is spreading rapidly with a high …
Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
Emergence of vector borne diseases has continued to take toll on millions of lives since its
inception. The use of insecticides began as vector control strategy in the early 1900's but the …
inception. The use of insecticides began as vector control strategy in the early 1900's but the …
Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal …
The non-structural protein (nsp)-3 of SARS-CoV2 coronavirus is sought to be an essential
target protein which is also named as papain-like protease (PLpro). This protease cleaves …
target protein which is also named as papain-like protease (PLpro). This protease cleaves …
Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like …
The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered
by the inception of novel coronavirus SARS-CoV2. If recent events are of any indicators of …
by the inception of novel coronavirus SARS-CoV2. If recent events are of any indicators of …
Identifying potential human and medicinal plant microRNAs against SARS-CoV-2 3′ UTR region: A computational genomics assessment
The coronavirus disease of 2019 (COVID-19) began as an outbreak and has taken a toll on
human lives. The current pandemic requires scientific attention; hence we designed a …
human lives. The current pandemic requires scientific attention; hence we designed a …
Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings
J Dong, M Varbanov, S Philippot, F Vreken… - Journal of Enzyme …, 2023 - Taylor & Francis
Ligand-based drug design methods are thought to require large experimental datasets to
become useful for virtual screening. In this work, we propose a computational strategy to …
become useful for virtual screening. In this work, we propose a computational strategy to …
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation
Abstract Papain-like protease (nsp-3; non-structural protein) of novel corona virus is an ideal
target for develo** drugs as it plays multiple important functions for viral growth and …
target for develo** drugs as it plays multiple important functions for viral growth and …