. 2018 Apr 19;13(4):e0196016. doi: 10.1371/journal.pone.0196016

Table 6. Binding data of lead compounds based on MMGB-SA binding energy study.

Entry	GScore	δG_Bind (Kcal/mol)	δG_Bind coulomb (Kcal/mol)	δG Bind Hbond (Kcal/mol)	δG_Bind Lipo(Kcal/mol)	δG_Bind vdW (Kcal/mol)	Key Protein ligands interaction
1a	-5.58	-84.78	-5.23	-0.33	-45.12	-58.59	Phe 104, Asn 46, Ile 78, Met 95, Val 120, Val 43, Val 167, Val 71, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94.
1b	-4.71	-81.17	-4.92	-0.17	-46.15	-58.55	Asp 105, Pro 79, Ile 94, Ile 78, Asn 46, Val 120, Val 167, Val 43, ALA 47, Asp 73, Thr 165, Gly 77, Glu 50, Arg 76, Arg 136, His 55, Lys 103.
1c	-5.61	-83.32	-4.85	-0.33	-44.42	-58.49	Phe 104, Asn 46, Ile 78, Met 95, Val 120, Val 43, Val 167, Val 71, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94.
1d	-4.81	-69.60	-5.55	-0.19	-37.32	-56.07	Phe 104, Asn 46, Ile 78, Met 95, Val 120, Val 43, Val 167, Val 71, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94, His 55, Arg 136.
1e	-5.6	-84.09	-5.33	-0.33	-45.16	-58.76	Phe 104, Asn 46, Ile 78, Met 95, Val 120, Val 43, Val 167, Val 71, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94.
1f	-4.74	-73.32	-5.02	-0.19	-40.08	-56.71	Phe 104, Asn 46, Ile 78, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94, His 55, Arg 136
1g	-5.69	-83.22	-5.04	-0.33	-43.65	-57.87	Phe 104, Ile 78, Asn 46, Met 95, Val 120, Val 43, Val 167, Val 71, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Arg 76, Gly 77, Lys 103, Pro 79, Asp 105, Ala 90, Ile 94.
KAN	-4.74	-27.14	-28.36	-3.72	-15.85	-23.81	Asp 105, Phe 104, Lys 103, Ala 53, His 55, Glu 50, Pro 79, Ile 78, Gly 77, Arg 76, Arg 136.
CPF	-5.11	-45.97	-1.83	-0.88	-31.81	-31.63	Phe 104, Asn 46, Ile 78, Thr 165, Ala 47, Glu 50, Gly 75, Asp 73, Gly 77, Arg 76, Lys 103, Pro 79, Asp 105, His 55, Arg 136, Ile 94.