Exploring the binding mechanism of PF-07321332 SARS-CoV-2 protease inhibitor through molecular dynamics and binding free energy simulations
The novel coronavirus disease, caused by severe acute respiratory coronavirus 2 (SARS-
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations
The recent outbreak of novel “coronavirus disease 2019”(COVID-19) has spread rapidly
worldwide, causing a global pandemic. In the present work, we have elucidated the …
worldwide, causing a global pandemic. In the present work, we have elucidated the …
Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing …
Molecular dynamics simulation approach for discovering potential inhibitors against SARS-CoV-2: A structural review
S Ghahremanian, MM Rashidi, K Raeisi… - Journal of molecular …, 2022 - Elsevier
Since the commencement of the novel Coronavirus, the disease has quickly turned into a
worldwide crisis so that there has been growing attention in discovering possible hit …
worldwide crisis so that there has been growing attention in discovering possible hit …
Combined molecular docking and dynamics simulations studies of natural compounds as potent inhibitors against SARS-CoV-2 main protease
Main protease (Mpro) of SARS-CoV-2 is a key CoV enzyme that plays a pivotal role in
mediating viral replication and transcription, making it an attractive drug target for SARS …
mediating viral replication and transcription, making it an attractive drug target for SARS …
Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro
The SARS-CoV-2 was confirmed to cause the global pandemic of coronavirus disease 2019
(COVID-19). The 3-chymotrypsin-like protease (3CLpro), an essential enzyme for viral …
(COVID-19). The 3-chymotrypsin-like protease (3CLpro), an essential enzyme for viral …
Using integrated computational approaches to identify safe and rapid treatment for SARS-CoV-2
K Al-Khafaji, D Al-Duhaidahawi… - Journal of Biomolecular …, 2021 - Taylor & Francis
SARS-CoV-2 is a new generation of coronavirus, which was first determined in Wuhan,
China, in December 2019. So far, however, there no effective treatment has been found to …
China, in December 2019. So far, however, there no effective treatment has been found to …
Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from …
COVID-19 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
primarily appeared in Wuhan, China, in December 2019. At present, no proper therapy and …
primarily appeared in Wuhan, China, in December 2019. At present, no proper therapy and …
Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach
Recently, the world has witnessed outbreak of a novel Coronavirus (SARS-CoV-2), the virus
which initially emerged in Wuhan, China has now made its way to a large part of the world …
which initially emerged in Wuhan, China has now made its way to a large part of the world …
Molecular modeling evaluation of the binding effect of ritonavir, lopinavir and darunavir to severe acute respiratory syndrome coronavirus 2 proteases
S Lin, R Shen, J He, X Li, X Guo - BioRxiv, 2020 - biorxiv.org
Three anti-HIV drugs, ritonavir, lopinavir and darunavir, might have therapeutic effect on
coronavirus disease 2019 (COVID-19). In this study, the structure models of two severe …
coronavirus disease 2019 (COVID-19). In this study, the structure models of two severe …
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