In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase

Table 5

Summary of the binding free energies of A1, A2, A3, A4, A5, and A8 with RdRP and the interacting residues of RdRP.

Alkaloids	Binding free energy (kcal/mol)	Interacting residues
Oxysophoridine	−6.8	LYS A:780
		SER A:784
Berbamine	−9.8	CYS A: 622
		ASP A: 623
		SER A: 682
		ASP A: 760
		ASP A: 761
Neferine	−9.1	ASP A:618
		TYR A:619
		LYS A:621
		ASP A:618
		ASP A:760
		LYS A:798
10′-hydroxyusambarensine	−8.9	VAL A:315
		PRO A:323
		ARG A:349
		GLU A:350
		PRO A:461
Strychnopentamine	−9.2	TYR A:619
		ASP A:623
		SER A:682
		ASP A: 760
		ASP A:761
Remdesivir	−8.1	TRP A:617
		ASP A:618
		CYS A:622
		ASP A:760
		ASP A:761
		CYS A:813
		SER A:814