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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation,

Mohammad Hossein Haghir Ebrahim Abadi1,2, Fatemeh Bayani1,2, Yahya Sefidbakht3,4

  • 1Department of Cell and Molecular Biology, Faculty of Life Sciences and Biotechnology, Shahid Beheshti University, Tehran, 1983969411, Iran.

Scientific Reports
|July 2, 2025
PubMed

Keywords:
Covalent drug designMMGBSACOVID-19Computational drug designMain protease (Mpro)

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