Molecular dynamics simulations reveal the interaction fingerprint of remdesivir triphosphate pivotal in allosteric regulation of SARS-CoV-2 RdRp

M Srivastava, L Mittal, A Kumari… - Frontiers in molecular …, 2021 - frontiersin.org
The COVID-19 pandemic has now strengthened its hold on human health and coronavirus'
lethal existence does not seem to be going away soon. In this regard, the optimization of …

Structural basis of the potential binding mechanism of remdesivir to SARS-CoV-2 RNA-dependent RNA polymerase

L Zhang, R Zhou - The Journal of Physical Chemistry B, 2020 - ACS Publications
Starting from late 2019, the coronavirus disease 2019 (COVID-19) has emerged as a once-
in-a-century pandemic with deadly consequences, which urgently calls for new treatments …

Revealing the inhibition mechanism of RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 by remdesivir and nucleotide analogues: A molecular dynamics …

PD Wakchaure, S Ghosh… - The Journal of Physical …, 2020 - ACS Publications
Antiviral drug therapy against SARS-CoV-2 is not yet established and posing a serious
global health issue. Remdesivir is the first antiviral compound approved by the US FDA for …

Discovering new potential inhibitors to SARS-CoV-2 RNA dependent RNA polymerase (RdRp) using high throughput virtual screening and molecular dynamics …

D Brunt, PM Lakernick, C Wu - Scientific Reports, 2022 - nature.com
RNA dependent RNA polymerase (RdRp), is an essential in the RNA replication within the
life cycle of the severely acute respiratory coronavirus-2 (SARS-CoV-2), causing the deadly …

1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication

L Zhang, D Zhang, X Wang, C Yuan, Y Li… - Physical Chemistry …, 2021 - pubs.rsc.org
COVID-19 has recently caused a global health crisis and an effective interventional therapy
is urgently needed. Remdesivir is one effective inhibitor for SARS-CoV-2 viral RNA …

Mechanistic insight on the remdesivir binding to RNA-Dependent RNA polymerase (RdRp) of SARS-cov-2

M Arba, ST Wahyudi, DJ Brunt, N Paradis… - Computers in biology and …, 2021 - Elsevier
The RNA-dependent RNA polymerase (RdRp) is a key enzyme which regulates the viral
replication of SARS-CoV-2. Remdesivir (RDV) is clinically used drug which targets RdRp …

Remdesivir-bound and ligand-free simulations reveal the probable mechanism of inhibiting the RNA dependent RNA polymerase of severe acute respiratory …

S Koulgi, V Jani, MVN Uppuladinne, U Sonavane… - Rsc Advances, 2020 - pubs.rsc.org
The efforts towards developing a potential drug against the current global pandemic, COVID-
19, have increased in the past few months. Drug development strategies to target the RNA …

Unveiling the “template-dependent” inhibition on the viral transcription of SARS-CoV-2

X Luo, X Wang, Y Yao, X Gao… - The Journal of Physical …, 2022 - ACS Publications
Remdesivir is one nucleotide analogue prodrug capable to terminate RNA synthesis in
SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) by two distinct mechanisms …

Impact of remdesivir incorporation along the primer strand on SARS-CoV-2 RNA-Dependent RNA polymerase

S Naseem-Khan, MB Berger, EM Leddin… - Journal of chemical …, 2022 - ACS Publications
Remdesivir was the first antiviral drug that received emergency use authorization from the
United States Food and Drug Administration and is now formally approved to treat COVID …

Remdesivir strongly binds to both RNA-dependent RNA polymerase and main protease of SARS-CoV-2: Evidence from molecular simulations

HL Nguyen, NQ Thai, DT Truong… - The Journal of Physical …, 2020 - ACS Publications
The outbreak of a new coronavirus SARS-CoV-2 (severe acute respiratory syndrome–
coronavirus 2) has caused a global COVID-19 (coronavirus disease 2019) pandemic …