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Updated: Nov 2, 2025

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Phenolic compounds as promising drug candidates against COVID-19 - an integrated molecular docking and dynamics
Rakesh Davella1, Swapna Gurrapu1, Estari Mamidala1
1Infectious Diseases Research Lab, Department of Zoology, Kakatiya University, Vidyaranyapuri 506009, Warangal, Telangana, India.
Abstract:
Piper was used to cure certain human afflictions. It has various biological processes in literary works. Our work aims to identify and to explain the molecular base in silico in phytoderived anti-viral compounds in Piper nigrum against the major protease enzyme COVID-19. The thesis includes docking and molecular dynamic modelling review of 8 phenolic compounds from Piper extracted from the PubMed database. Docking analysis with Autodock programme was conducted. Our analysis reveals that the two Piper phytochemicals are very susceptible to the COVID-19 major protease enzyme. These phyto-compounds from piper may use contemporary techniques to create a stable drug or help the detection of lead. In order to assess their efficacy against COVID-19, identified hit compounds can be taken further in vitro and in vivo tests.
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