In Silico Discovery of Novel Non-Covalent Inhibitor Candidates for Yellow Fever Virus NS2B-NS3 Protease via Rigid-Body Geometric Docking and ADME Profiling

Key Points

• The aim is to identify novel non-covalent inhibitors targeting yellow fever virus NS2B-NS3 protease.
• Utilized rigid-body geometric docking for inhibitor identification.
• Targeted the catalytic triad (His51, Asp75, Ser135) of the protease.
• Conducted ADME profiling for the discovered candidates.
• Three new chemical entities identified as potential inhibitors: NCE_YF1, NCE_YF2, NCE_YF3.
• All candidates validated in multiple chemical databases, including PubChem and ChEMBL.
• Confirmed targeting of catalytic triad, indicative of effective inhibition.