Discovery of novel inhibitor N3 scaffolds targeting the catalytic dyad and oxyanion-hole loop of SARS-CoV-2 Mpro: Insights from ensemble docking, molecular dynamics, dynamic undocking, and ADMET analysis. - Kranthi Kumar Konidala; Umadevi Bommu; Suneetha Yeguvapalli (Netw. Model. Anal. Health Informatics Bioinform., 2025)