Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape-and structure-based virtual screening techniques

G Costa, R Rocca, A Corona, N Grandi… - European journal of …, 2019 - Elsevier
… In the last decades, virtual screening (VS) approaches … and a shape-based virtual screening
on 143758 natural compounds … tested in terms of their RT inhibitory activity. Among them, an …

Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation …

M Sivashanmugam, S KN, UV - Journal of Biomolecular Structure …, 2019 - Taylor & Francis
natural inhibitor targeting ODC-mediated disease conditions. … Based on the existing
knowledge of known inhibitors for a … naturally occurring chemical compounds Universal Natural

[HTML][HTML] Virtual screening of natural metabolites and antiviral drugs with potential inhibitory activity against 3CL-PRO and PL-PRO

N Contreras-Puentes… - Biomedical and …, 2020 - biomedpharmajournal.org
… These molecules that are evaluated in the present study come from natural plant-type
products that have been tested as protease inhibitors against viruses such as HIV, influenza, viral …

Structure-based virtual screening of new antitumor natural berberines: Bioactivity against pancreas cancer by HIF1 inhibition effect

MN da Rocha, MM Marinho, HS dos Santos… - Journal of Molecular …, 2023 - Elsevier
… In this study, a virtual structure-based screening was carried … of the natural product berberine,
a natural alkaloid based on … site of the OGA inhibitor, constituting promising ligands in the …

Virtual screening assisted discovery of novel natural products to inhibit the catalytic mechanism of Mycobacterium tuberculosis InhA

M Jayaraman, L Loganathan, K Muthusamy… - Journal of Molecular …, 2021 - Elsevier
screened natural products from three different natural product databases against the SBP of
InhA for inhibitor screening … A structure-based virtual screening approach was implemented …

Study on structure activity relationship of natural flavonoids against thrombin by molecular docking virtual screening combined with activity evaluation in vitro

X Wang, Z Yang, F Su, J Li, EO Boadi, Y Chang… - Molecules, 2020 - mdpi.com
… a method to screen thrombin inhibitors (such as natural flavonoid-type inhibitors) as well
as investigate their structure activity relationships. Virtual screening using molecular docking …

Identification of natural xanthine oxidase inhibitors: Virtual screening, anti-xanthine oxidase activity, and interaction mechanism

D Yu, J Du, P He, N Wang, L Li, Y Liu, C Yang… - International Journal of …, 2024 - Elsevier
screening naturally occurring XO inhibitors. Therefore, to identify novel druggable XO inhibitors
for the treatment of HUA and gout from natural … XO inhibitors through a virtual screening

Insights into a class of natural eugenol and its optimized derivatives as potential tobacco mosaic virus helicase inhibitors by structure-based virtual screening

Z Li, B Yang, Y Ding, J Meng, J Hu, X Zhou, L Liu… - International Journal of …, 2023 - Elsevier
… a high-efficiency virtual screening character, which facilitates … docking analysis, and conduct
virtual screening with reported or … reflect the screening performance in virtual screening, nor …

Chlorogenic acid, a natural product as potential inhibitor of COVID-19: virtual screening experiment based on network pharmacology and molecular docking

WX Wang, YR Zhang, SY Luo, YS Zhang… - Natural Product …, 2022 - Taylor & Francis
Chlorogenic acid (CGA) is a potential inhibitor of Coronavirus Disease 2019 (COVID-19).
ACE2 and its co-expressed proteins are SARS-CoV-2 receptors, which have been linked to …

High throughput virtual screening reveals SARS-CoV-2 multi-target binding natural compounds to lead instant therapy for COVID-19 treatment

B Naik, N Gupta, R Ojha, S Singh, VK Prajapati… - International Journal of …, 2020 - Elsevier
… Therefore, we used this compound as a control to find out more effective inhibitors for
COVID-19 during our high throughput virtual screening experiment of natural compounds. …