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Updated: Aug 5, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Estimated Binding Affinities of Polyphenolic Compounds into the Human Peroxiredoxin 5 and the SARS-CoV-2 main
El Hassane Anouar1, Magdy M D Mohammed2, Zuhra Bashir Trabalsiy3
1Department of Chemistry, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj, 11942, Saudi Arabia. anouarelhassane@yahoo.fr.
Abstract:
Polyphenols are secondary metabolites of plants. They have potential health benefits as antioxidants and protection against the development of cancers, cardiovascular disease, and diabetes. Herein, the inhibitory potential of a series of 35 simple phenols, flavone, flavonol, flavanone, dihyrdoflavanol, flavan-3-ol, anthocyanidin, isoflavone, chalcone, silybins polyphenolics against (i) the main protease of (Mpro) of SARS-CoV-2, the enzyme involved in COVID-19 viral replication and infection, and (ii) the human peroxiredoxin 5 the antioxidant enzyme has been investigated by estimating their binding affinities by means molecular docking, molecular dynamics simulation, and by evaluating their pharmacokinetic, and the drug-likeness properties through the ADMET study. Further, the structure-activity relationship of the effects of the number of hydroxyl groups, the presence of unsaturated double bonds, the substitution of hydroxyl groups, the opening of the C-ring, and the position of the B-ring on the main protease (Mpro) and the human peroxiredoxin 5 inhibition has been discussed.
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