Table 5.

Residues of ACE2-RBD Complex Involved Within 4 Å Range of Its Interaction with Withanone Before and After Simulation Runs

Pre MD			Post MD
H-Bond	Alkyl Interaction	Van der Waals	H-Bond	Alkyl Interaction	Van der Waals
ACE2: D30 RBD: R403	ACE2: K26, L29, V93, P389	ACE2: T92, Q96 RBD: E405, E406, R408, Q409, G416, K417	ACE2: D30, N33, Q96	ACE2: K26, L29, V93, A387, P389	ACE2: E37, T92, A386, Q388, P390, R393 RBD: R403, E406, K417

Note: The participating residues of the ACE2-RBD complex within 4 Å radial range of its interaction with withanone identified through 50 ns molecular dynamic (MD) simulation of aforementioned complex docked with withanone are provided along with the type of interactions involved.