DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2

P Yadav, M Rana, P Chowdhury - Journal of Molecular Structure, 2021 - Elsevier
As per date, around 20 million COVID-19 cases reported from across the globe due to a tiny
125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable …

Exploring the binding mechanism of PF-07321332 SARS-CoV-2 protease inhibitor through molecular dynamics and binding free energy simulations

B Ahmad, M Batool, Q Ain, MS Kim, S Choi - International journal of …, 2021 - mdpi.com
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 …

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations

M Hagar, HA Ahmed, G Aljohani… - International Journal of …, 2020 - mdpi.com
The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that
started in December 2019. The effective drug target among coronaviruses is the main …

Binding and inhibitory effect of ravidasvir on 3CLpro of SARS-CoV‐2: a molecular docking, molecular dynamics and MM/PBSA approach

K Bera - Journal of Biomolecular Structure and Dynamics, 2022 - Taylor & Francis
Drug repurposing requires a limited resource, cost-effective and faster method to combat
severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Therefore, this in silico …

Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

MA Alamri, M Tahir ul Qamar, MU Mirza… - Journal of …, 2021 - Taylor & Francis
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 …

Evaluation of apigenin-based biflavonoid derivatives as potential therapeutic agents against viral protease (3CLpro) of SARS-CoV-2 via molecular docking, molecular …

R Abdizadeh, F Hadizadeh… - Journal of Biomolecular …, 2023 - Taylor & Francis
Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the causative
agent of the pandemic COVID-19 disease that affects human respiratory function. Despite …

DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease

S Shahab, M Sheikhi, R Alnajjar, S Al Saud… - Journal of molecular …, 2021 - Elsevier
Atazanavir (ATZ) is an antiviral drug synthesized. ATZ is being investigated for potential
application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we …

New anti-viral drugs for the treatment of COVID-19 instead of favipiravir

A Aktaş, B Tüzün, R Aslan, K Sayin… - Journal of Biomolecular …, 2021 - Taylor & Francis
The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention
of research centers and governments globally are focused on the investigation of …

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 …

Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics …

G Tatar, M Salmanli, Y Dogru… - Journal of Biomolecular …, 2022 - Taylor & Francis
The recent outbreak of COVID-19 caused by a new human coronavirus called SARS-CoV-2,
is continually causing worldwide human infections and deaths. The main protease (3CLpro) …