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

Table 1

The pkCSM analysis of oxysophorodine, berbamine, neferine, 10′-hydroxyusambarensine, strychnopentamine, and remdesivir (standard ligand) showing the absorption, and distribution, and metabolism profiles.

Alkaloids	Oxysophorodine	Berbamine	Neferine	10′-Hydroxyusambarensine	Strychnopentamine	Remdesivir
Water solubility log mol/L	−3.921	−2.983	−3.056	−2.995	−2.945	−3.07
Caco2 permeability log 10^−6 cm/s	1.304	1.165	0.986	0.519	0.821	0.635
Human intestinal absorption (%)	96.293	92.311	90.324	89.792	89.516	71.109
VDss (log L/kg)	0.409	-0.63	−0.286	0.114	2.03	0.307
Fraction unbound (human)	0.455	0.373	0.309	0.095	0.232	0.005
CYP3A4	NO	NO	YES	NO	NO	NO
CYP2D6	NO	NO	NO	NO	YES	NO