Active Antialopecia Chemical Identification of Merremia peltata Leaves and Computational Study toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation

Table 4

Docking simulation results.

Compound	Binding energy (kcal/mol)	Hydrogen bond distance (Ǻ)	Hydrogen bonds	Nearest amino acid residue (s)
Minoxidil	−4.8	2.28 and 2.90	SER^865 and GLU^793	LEU^862, LYS^861, TYR^857
Finasteride	−6.03	2.86, 1.88 and 2.13	ARG^854, GLU^793 and SER^865	LYS^861, LEU^797
(E)-Hexadecyl-ferulate	−1.89	—	—	GLU^793, TRP^796, HIS^789
Bufotalinin	−5.99	2.03 and 2.36	TYR^857 and GLU^793	LYS^861, TRP^796, LEU^797, SER^865
Cerevisterol	−5.38	—	—	LEU^862, LYS^861, TYR^857, LEU^797, PRO^868
Stigmastan-3,6-dione	−5.65	—	—	LYS^861, LEU^862, LEU^797
3-Tert-butyl-4-methoxyphenol	−4.81	3.02, 2.24 and 2.01	ARG^786, GLU^793 and SER^865	LEU^790, HIS^789
Erythrocentaurin	−4.81	2.17	SER^865	LEU^862, LYS^861, LEU^797
Trans-ferulaldehyde	−4.11	3.09 and 1.97	GLU^793 and GLN^858	LYS^861, LEU^862
Digiprolactone	−4.98	2.13	ARG^786	GLU^793
Kushenol M	−4.02	2.19 and 2.20	HIS^789 and GLU^793	TYR^857, ARG^854, LEU^797, LYS^861
Shanciol B	−4.79	2.67 and 2.17	LYS^861 and GLN^858	GLU^793, TRP^796, LEU^797
5,7,2′,5′-Tetrahydroxy-flavone	−4.75	1.92, 2.37 and 1.77	TRP^796, GLU^793 and GLN^858	LEU^797
7-Hydroxy-5-methoxycoumarin	−4.31	2.12	GLN^858	LYS^861, LEU^862
Methyl gallate	−3.58	−1.86 and 2.19	GLU^793 and GLN^858	LEU^797, LYS^861
Epigallocatechin (4β,8)-gallocatechin	−3.93	2.01, 2.24 and 2.18	LYS^861, GLU^793 and TRP^796	LEU^797, HIS^789
Kaempferol-3-O-β-D-glucopyranoside	−4.14	2.37, 2.30, 2.11, 1.76 and 2.04	HIS^789, GLN^85, TYR^857, SER^865 and GLU^793	LYS^861
Kaempferol-7-O-α-L-rhamnoside	−4.52	2.13, 2.86 and 2.50	ARG^854, TYR^857 and GLU^793	LYS^861
Tiliroside	−3.68	2.07 and 2.36	TRP^796 and GLN^858	TYR^857, LEU^797