Ligand-Based Pharmacophore Modeling and Structure-Based Virtual Screening for Identifying Potential Therapeutic Agents Targeting the SARS-CoV-2 Spike Protein-ACE2 Receptor Interaction.

Publication date: May 27, 2026

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  100 uM). 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.

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Semantics

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