Nigelladine A among Selected Compounds from Nigella sativa Exhibits Propitious Interaction with Omicron Variant of SARS-CoV-2: An In Silico Study

Table 2

The physicochemical, pharmacokinetic, and pharmacodynamic properties of the molecules with the top 6 docking scores retrieved from SwissADME and Protox-II.

Parameters	Nigelladine A	Kaempferol	Nigellidine	Nigellidine sulphate	Dithymoquinone	Nigelladine B
MW (g/mol)	283.41	286.24	294.35	374.41	328.40	283.41
TPSA (Å^2)	29.43	111.13	47.16	103.85	68.28	29.43
MLogP	3.32	−0.03	2.39	2.17	1.74	3.32
LogS (ESOL)	−3.11	−3.31	−3.95	−4.51	−3.05	−3.11
ESOL class	Soluble	Soluble	Soluble	Moderately soluble	Soluble	Soluble
GI absorption	High	High	High	High	High	High
Bioavailability score	0.55	0.55	0.55	0.55	0.55	0.55
BBB permeant	Yes	No	Yes	No	Yes	Yes
P-gp substrate	No	No	Yes	Yes	No	No
Lipinski vio	0	0	0	0	0	0
Ghose vio	0	0	0	0	0	0
LD50 (mg/kg)	900	3919	1000	1000	2300	900
Toxicity class	4	5	4	4	5	4

MW: molecular weight; TPSA: topological polar surface area; MLogP: lipophilicity; LogS (ESOL): water solubility; ESOL class: water solubility class; GI absorption: gastrointestinal absorption; bioavailability score: Abbott bioavailability score; BBB permeant: blood-brain barrier permeability; P-gp substrate: interaction with P-glycoprotein; Lipinski Vio: number of violations of Lipinski’s rule of five; Ghose Vio: number of violations of Ghose’s rule; LD50 (mg/kg): lethal dose 50; toxicity class: class based on LD50 value.