School of Integrative Biological & Chemical Sciences Faculty Publications
Document Type
Article
Publication Date
5-2026
Abstract
Coronavirus disease (COVID-19) remains a global health concern due to its high mortality and morbidity. In this study, we combined ligand-based pharmacophore modeling (LBPM) with structure-based virtual screening (SBVS) to identify novel inhibitors targeting the SARS-CoV-2 spike protein. Ligands from the MolPort database were screened via docking and molecular dynamics simulations at the receptor-binding domain (RBD). Four compounds showed promising docking scores (-8.7 to -6.4 kcal/mol) and dynamic stability (root mean square deviation < 5 Å). In vitro assays confirmed that compounds C3 (IC50 = 0.03 µM) and C4 (IC50 = 10.4 µM) effectively inhibited spike-ACE2 binding with low cytotoxicity (CC50 > 100 µM). These findings show the efficacy of the LBPM technique and highlight 1H-pyrazol-5-ol derivatives as potential building blocks for developing new antiviral agents against SARS-CoV-2.
Recommended Citation
Delgado‐Maldonado, Timoteo, Gilberto Vargas‐Salas, Debasish Bandyopadhyay, Adriana Moreno‐Rodríguez, Eyra Ortiz‐Pérez, and Gildardo Rivera. "Ligand‐Based Pharmacophore Modeling and Structure‐Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS‐CoV‐2 Spike Protein‐ACE2 Receptor Interaction." ChemMedChem21, no. 10 (2026): e70311. https://doi.org/10.1002/cmdc.70311
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Publication Title
ChemMedChem
DOI
10.1002/cmdc.70311
Comments
© 2026 The Author(s). ChemMedChem published by Wiley‐VCH GmbH
This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.