Table 1.

Comparative Docking Simulation Results of Curcumin and Curcumin Chitosan (CuCs) Nanocomposite with NS3 Protease, NS5A Polymerase, and NS5B Polymerase Including Interacting Residues and Number of H-Bonds

Protein	Ligand	MolDock Score	Rerank Score	H-Bond	Interacting Residues and H-Bond Formation	No. of H-Bonds
N3S	CuCs nanocomposite	−68.51	64.60	−4.37	Two with Arg 180(B) and four with Asn 72(B)	6
	Curcumin	−124.91	−91.06	−0.74	One with Gly521 (B), and Leu 522(B)	2
NS5A	CuCs nanocomposite	−54.52	296.73	5.51	One with Ala 162(A), Ala 162(B), Arg 157(A), Arg 157(B), Arg 160(B), His 161(A), and Pro 163(B)	7
	Curcumin	−159.02	−129.41	−4.30	One with Arg 160 (B), Leu 149(A) and Gly96(B) and two H-bonds with Trp111(A)	5
NS5B	CuCs nanocomposite	−157.63	27.36	−9.31	One with Arg 89, Arg 394, Cys 39, Gul 18, Pro 16, Ser 269, and Tyr 162 and two H-bonds with Arg 401	9
	Curcumin	−129.16	−103.95	−1.71	One with Arg 112(A), His 195(A), His 161(A), Thr 151(A), and Trp 111(A)	5