Table 8. Prime MMGBSA Binding Energy (kcal/mol) Estimations for Compounds with the Voltage-Dependent L-type Calcium Channel Alpha-1C Subunit (CAC1C_ HUMAN)^a.

												ligand-residue interactions with distance (Å)
sr. no.	compound	docking score	ΔGbinding	glide energy	log Ki (μM)	ΔGsolv GB	ΔGHbond	ΔGvdW	ΔGcoulomb	ΔGlipophilic	ΔGcovalent	hydrogen bond	electrostatic/ hydrophobic
1	(methylsulfanyl) butyl glucosinolate	−6.93	−41.93	−46.79	−14.98	22.75	−4.10	−37.55	−16.54	−9.05	2.56	salt bridge: LYS676 (2.23); conventional hydrogen bond: TYR144 (2.13), TYR144 (2.51), GLN671 (2.34), ASP150 (1.80), PHE147 (1.97)	attractive charge: LYS676 (2.23); alkyl: PRO146 (5.37)
2	epsilon-viniferin	−5.13	−40.01	−53.47	−14.15	40.63	−3.08	−36.93	−34.94	−12.19	8.59	conventional hydrogen bond: GLU149 (1.59), GLN671 (1.65), PRO148 (1.92), ASN156 (1.80); carbon hydrogen bond: GLY674 (2.45)	pi-cation: LYS676 (4.29); pi-anion: GLU149 (3.84); pi-pi stacked: TYR144 (5.44); pi-alkyl: LYS234 (4.20)
3	eugenol	−5.12	−30.79	−22.58	−10.14	10.31	−0.55	−19.94	−6.20	−19.46	6.11	conventional hydrogen bond: TYR144 (1.59); carbon hydrogen bond: GLN671 (2.93), GLN671 (2.79)	pi-pi T-shaped: TYR144 (4.82); alkyl: LEU141 (3.83), ARG240 (4.48), VAL241 (4.45); pi-alkyl: TYR144 (5.18), MET670 (4.27)
4	scoparone	−4.87	−33.21	−25.93	−11.20	12.36	−0.67	−27.89	−4.38	−11.65	0.75	conventional hydrogen bond: ASP150 (1.91); carbon hydrogen bond: ASP150 (2.97), GLY674 (2.61), MET670 (2.55), GLN671 (2.97), PHE673 (2.47), PHE673 (2.84); pi-donor hydrogen bond: PHE147 (2.92)	alkyl: PRO146 (4.43), MET670 (4.57); pi-alkyl: TYR144 (5.30), PRO146 (5.27)
5	sinapic acid	−4.77	−12.86	−22.70	−2.36	5.19	−2.23	−23.53	12.35	−7.45	3.21	salt bridge: ARG237 (1.81), ARG237 (3.17); conventional hydrogen bond: ASP150 (1.88); carbon hydrogen bond: GLU149 (2.98), ASP150 (2.40), ASP151 (2.40)	attractive charge: ARG237 (1.81), ARG237 (3.17), ARG240 (5.30); pi-anion: ASP150 (3.54); alkyl: LYS234 (4.47); Pi-alkyl: PHE147 (4.66)
6	2-coumaric acid	−4.01	−14.20	−14.61	−2.94	−5.19	−1.56	−14.72	18.22	−12.94	3.74	conventional hydrogen bond: TYR144 (1.87), GLN671 (2.21), GLN671 (1.85); carbon hydrogen bond: ARG237 (2.87)	attractive charge: ARG240 (5.52); pi-sulfur: MET670 (5.40)
7	dehydrosalsolidine	−4.01	−30.50	−28.29	−10.02	15.30	−1.14	−25.55	−11.31	−9.65	1.89	conventional hydrogen bond: ASP150 (2.22), GLN671 (1.94); carbon hydrogen bond: ASN156 (2.68), ASP150 (2.59), GLU149 (2.56)	alkyl: PRO146 (5.34); pi-alkyl: PHE147 (5.22)
8	verapamil	−3.84	−37.17	−45.42	−12.91	35.19	−1.50	−40.25	−19.05	−14.41	3.89	salt bridge: GLU149 (1.76); conventional hydrogen bond: PHE147 (2.14), PHE147 (2.83); carbon hydrogen bond: PRO146 (2.74), GLU149 (2.26), PHE147 (2.63), ILE145 (2.46), ASN156 (2.57), ASN156 (2.63)	attractive charge: GLU149 (1.76), ASP150 (5.51); pi-cation: LYS676 (4.37); pi-pi T-shaped: TYR719 (5.73); alkyl: LEU728 (5.24), VAL729 (4.83), PRO146 (4.92); pi-alkyl: TYR144 (4.17), TYR719 (4.73)

^aΔG Binding: binding free energy; pK_i: logarithmic of inhibition constant K_i; ΔG bind solv GB: generalized born electrostatic solvation energy; ΔG bind H bond: hydrogen bonding energy; ΔG bind vdW: van der Waals forces energy; ΔG bind coulomb: coulomb binding energy; ΔG bind lipophilic: lipophilic binding energy; ΔG bind covalent: covalent binding energy; These energies all contribute to ΔG binding, the free energy of binding.