International Journal of Clinical Practice

Research Article

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

Table 1

The binding affinities and noncovalent (hydrogen bonds and hydrophobic) interactions of the ligands with top-docking scores against each protein.


Target protein	Ligand	Binding affinity (kcal/mol)	Noncovalent interactions
Target protein	Ligand	Binding affinity (kcal/mol)	Hydrogen bonds	Hydrophobic

Spike protein	Dithymoquinone	−7.5	—	PHE342, LEU368
	Kaempferol	−7.6	SER349, LEU441, ASP442, TYR451, ARG509	ARG346
	Nigelladine A	−7.8	LEU368	PHE342, PHE374, PHE375, TRP436
	Nigelladine B	−7.3	LEU368	PHE342, LEU371, PHE374, PHE375, TRP436
	Nigellidine	−7.5	—	PHE342, LEU368, LEU371, ALA372, PHE374, PHE375, TRP436
	Nigellidine sulphate	−7.4	LEU368	PHE342, PHE374, PHE375, TRP436

M^pro	Dithymoquinone	−7.2	THR292	PHE294
	Kaempferol	−7.2	HIS41, PHE140, ASN142	LEU141
	Nigelladine A	−7.8	—	PRO293, PHE294
	Nigelladine B	−7.2	—	PHE8, PHE294
	Nigellidine	−7.6	THR25, HIS164	HIS41, CYS145
	Nigellidine sulphate	−7.8	HIS41, ASN142, GLY143	CYS44, MET49, CYS145