[HTML][HTML] Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2

OO Elekofehinti, O Iwaloye, SS Josiah, AO Lawal… - Molecular Diversity, 2021 - Springer
SARS-CoV-2 is a new strain of Coronavirus that caused the pneumonia outbreak in Wuhan,
China and has spread to over 200 countries of the world. It has received worldwide attention …

Investigating the potential antiviral activity drugs against SARS-CoV-2 by molecular docking simulation

AN El-Hoshoudy - Journal of molecular liquids, 2020 - Elsevier
Recently, scary viral pneumonia is known as (COVID-19) has swept the whole world. The
new virus strain designated as SARS-CoV-2 belonging to the coronavirus family. Although …

Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors

D Li, J Luan, L Zhang - Biochemical and biophysical research …, 2021 - Elsevier
Abstract SARS-CoV-2 papain-like protease is considered as an important potential target for
anti-SARS-CoV-2 drug discovery due to its crucial roles in viral spread and innate immunity …

[HTML][HTML] Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations

DS Jairajpuri, A Hussain, K Nasreen… - Saudi Journal of …, 2021 - Elsevier
Abstract Coronavirus disease 2019 (COVID-19) has emerged from China and globally
affected the entire population through the human-to-human transmission of a newly …

Potential anti-viral activity of approved repurposed drug against main protease of SARS-CoV-2: an in silico based approach

S Mahanta, P Chowdhury, N Gogoi… - Journal of …, 2021 - Taylor & Francis
Abstract The Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) which was
first reported in Wuhan province of China, has become a deadly pandemic causing …

[HTML][HTML] In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease

I Khater, A Nassar - Biochemistry and Biophysics Reports, 2021 - Elsevier
Developing a safe and effective antiviral treatment takes a decade, however, when it comes
to the coronavirus disease (COVID-19), time is a sensitive matter to slow the spread of the …

Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets

S Mahmud, MA Mita, S Biswas, GK Paul… - Expert Review of …, 2021 - Taylor & Francis
Background The high transmission and pathogenicity of SARS-CoV-2 has led to a pandemic
that has halted the world's economy and health. The newly evolved strains and scarcity of …

Promising antivirals for PLpro of SARS-CoV-2 using virtual screening, molecular docking, dynamics, and MMPBSA

R Kumari, V Kumar, P Dhankhar… - Journal of Biomolecular …, 2023 - Taylor & Francis
The recent pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
infection (COVID-19) is a viral respiratory disease that has been spread all over the globe …

[HTML][HTML] In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular …

MS Alesawy, EB Elkaeed, AA Alsfouk, AM Metwaly… - Molecules, 2021 - mdpi.com
Papain-like protease is an essential enzyme in the proteolytic processing required for the
replication of SARS-CoV-2. Accordingly, such an enzyme is an important target for the …

Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2

K Kodchakorn, Y Poovorawan, K Suwannakarn… - Journal of Molecular …, 2020 - Elsevier
The widespread problem of a 2019-novel coronavirus (SARS-CoV-2) strain outbreak in
Wuhan, China has prompted a search for new drugs to protect against and treat this …