Designs, Synthesis, Docking Studies, and Biological Evaluation of Novel Berberine Derivatives Targeting Zika Virus

Table 2

Docking results of studied compounds and hydrogen bond interacting residues.

Compound	ZIKV NS2B-NS3 protein
	Binding energy (kcal/mol)	Interacting residues	RMSD (Å)
4a	−7.18	His51, Phe84, Ala132, Tyr161	1.800
4b	−6.51	Ala88, Ile123, Thr166, Gln167, Lys169	1.702
4c	−7.29	Ala88, Ile123	1.821
4d	−7.31	His51, Phe84, Ala132, Ser135, Gly151, Gly153, Tyr161	1.866
5a	−6.09	Leu78, Asp120, Ile123, Ala164, Ile165, Gly168	1.442
5b	−7.65	Asp86, Ala88, Ile123, Ala164, Ile165, Thr166	1.718
5c	−6.97	His51, Asp129, Ala132, Ser135, Tyr161	1.367
5d	−6.67	Lys73, Leu78, Thr118, Ile123	0.871
BBR	−6.17	Ala132, Ser135, Tyr150, Gly151, Val155, Gly159, Tyr161	1.108