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. …

[HTML][HTML] QSAR-based virtual screening of natural products database for identification of potent antimalarial hits

LT Ferreira, JVB Borba, JT Moreira-Filho, A Rimoldi… - Biomolecules, 2021 - mdpi.com
… Altogether, the in vitro parasite growth inhibition results obtained from in silico screened … to
develop a virtual screening pipeline for identifying potent natural products and natural product-…

[HTML][HTML] Virtual screening of natural compounds as potential SARS-CoV-2 main protease inhibitors: a molecular docking and molecular dynamics simulation guided …

DK Lokwani, SR Chavan, AP Sarkate… - Chemistry …, 2023 - mdpi.com
Virtual screening based on molecular docking emerges as … Virtual Screening of Natural
Compounds from the ZINC database to discover possible antiviral agents with protease inhibitory

[HTML][HTML] Docking-based virtual screening in search for natural PTP1B inhibitors in treating type-2 diabetes mellitus and obesity

HY Hsing, S Rathnasamy, R Dianita… - Biomedical research …, 2020 - bmrat.biomedpress.org
virtual screening through molecular docking in search for promising PTP1B phosphatase
inhibitors among 4000 natural … From the 4000 natural compounds screened, 50 compounds …

… of potential target endoribonuclease NSP15 inhibitors of SARS‐COV‐2 from natural products through high‐throughput virtual screening and molecular dynamics …

LC Hu, CH Ding, HY Li, ZZ Li, Y Chen… - Journal of Food …, 2022 - Wiley Online Library
Natural products play an important role in the treatment of many difficult … virtual screening
technology was used to screen the natural product database to obtain potential inhibitors

… ‐Based virtual screening, docking, ADMET, molecular dynamics, and MM‐PBSA calculations for the discovery of potential natural SARS‐CoV‐2 helicase inhibitors …

AM Metwaly, A Elwan, AAMM El-Attar… - Journal of …, 2022 - Wiley Online Library
Continuing our antecedent work against COVID‐19, a set of 5956 compounds of traditional
Chinese medicine have been virtually screened for their potential against SARS‐CoV‐2 …

[HTML][HTML] Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae

A Rauf, U Rashid, AA Khalil, SA Khan, S Anwar… - South African Journal of …, 2021 - Elsevier
natural compounds having anti-COVID19 potential. This study aimed at screening 1018 brown
algal natural … dedicated to marine natural products and screened against COVID-19 main …

Primary virtual and in vitro bioassay screening of natural inhibitors from flavonoids against COX-2

LI Ya-Di, CM Frenz, C Mian-Hua, W Yu-Rong… - … Journal of Natural …, 2011 - Elsevier
Inhibitors of COX-2 work by inhibiting the production of PGs, … Virtual screening of chemical
databases is now a well-… tors from flavonoid compounds by virtual screening and bioassay, …