[HTML][HTML] Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and …

H Li, A Komori, M Li, X Chen, AWH Yang, X Sun… - Journal of Molecular …, 2023 - Elsevier
Combination drugs have been used for several diseases for many years since they produce
better therapeutic effects. However, it is still a challenge to discover candidates to form a …

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 …

Some flavolignans as potent Sars-Cov-2 inhibitors via molecular docking, molecular dynamic simulations and ADME analysis

A Cetin - Current Computer-Aided Drug Design, 2022 - ingentaconnect.com
Background: The COVID-19 pandemic emerged at the end of 2019 in China and spread
rapidly all over the world. Scientists strive to find virus-specific antivirals against COVID-19 …

The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic …

DA Abdelrheem, SA Ahmed… - … Science and Health …, 2020 - Taylor & Francis
This work aimed at evaluating the inhibitory effect of ten natural bioactive compounds (1–10)
as potential inhibitors of SARS-CoV-2-3CL main protease (PDB ID: 6LU7) and SARS-CoV …

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 …

Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics …

H Hadni, A Fitri, AT Benjelloun, M Benzakour… - Journal of the Indian …, 2022 - Elsevier
The 3CLpro main protease and the RDB spike (s) protein of SARS-CoV-2 are critical targets
in the treatment of coronavirus 19 disease (COVID-19), as they are responsible for the …

Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLpro: Insights from the Computational and Experimental Investigations

N Khamto, K Utama, P Boontawee… - Journal of Chemical …, 2024 - ACS Publications
The emergence of the COVID-19 situation has become a global issue due to the lack of
effective antiviral drugs for treatment. Flavonoids are a class of plant secondary metabolites …

The impact of curcumin derived polyphenols on the structure and flexibility COVID-19 main protease binding pocket: a molecular dynamics simulation study

A Mulu, M Gajaa, HB Woldekidan - PeerJ, 2021 - peerj.com
The newly occurred SARS-CoV-2 caused a leading pandemic of coronavirus disease
(COVID-19). Up to now it has infected more than one hundred sixty million and killed more …

Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

VK Bhardwaj, R Singh, J Sharma… - Journal of …, 2021 - Taylor & Francis
The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global
health emergency. The lack of targeted therapeutics and limited treatment options have …

Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach

D Sen, B Debnath, P Debnath, S Debnath, MEA Zaki… - Scientific Reports, 2022 - nature.com
Abstract Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is highly
pathogenic to humans and has created health care threats worldwide. This urgent situation …