Molecular Docking Study for Binding Affinity of 2H-thiopyrano[2,3-b]quinoline Derivatives against CB1a

Table 1

Value of molecular docking of the compounds against CB1a.

Compound	Binding affinity (kcal/mol)	RMSD l.b.	RMSD u.b.	Hydrogen bonding interaction of amino acid (distance)	Hydrophobic interaction of amino acid (distance)	Pi-stacking	Pi-cation
1	−5.3	3.453	5.011	TRP A:12 (3.83), VAL A:14 (2.94)	PHE A:15 (3.63), LYS A:11 (3.93), ILE A:8 (3.71)	—	LYS A:11 (5.94)
2	−5.5	5.588	7.333	TRP A:12	LYS A:16	PHE A:15 (4.89)	LYS A:26 (3.28)
3	−5.9	2.458	3.269	GLU A:9 (3.17)	PHE A:15 (3.61), LYS A:11 (3.49), TRP A:25 (3.72), TRP A:12 (3.82), LYS A:10, VAL A:14 (2.97)	—	—
4	−6.1	6.842	8.714	LYS A:7, GLU A:9, GLU A:32 (3.17)	PHE A:15 (3.64), ILE A:18 (2.54), ILE A:8 (3.39), LYS A:11 (1.02), VAL A:14 (2.99)	—	—