[Retracted] Antidandruff Activity of Polyherbal (Murraya koenigii, Moringa oleifera, and Psidium guajava) Extract against Malassezia Species: In Silico Studies

Table 4

Docked conformation of bioactive compounds against the lipase of Malassezia restricta.

compound name	Binding energy (Kcal/mol)	van der Waals interactions	No. of hydrogen bonds	Hydrogen bond residues	Total residues
A-pinene	−4.383	SER144, LYS114, THR104, GLN82, GLY137, GLU140	0	-	SER144, LYS114, THR104, GLN82, GLY137, GLU140
4-Hydroxy 3-methoxy benzyl alcohol	−6.063	THR104, PHE84, GLN82, GLU140	4	GLY137 LYS114 SER144 HIS80	GLY137, LYS114 SER144, HIS80, THR104, PHE84, GLN82, GLU140
Eugenol	−6.186	HIS80, GLN82, SER144, THR104	2	LYS114, GLY137	LYS114, GLY137, HIS80, GLN82, SER144, THR104
A-caryophyllene	−5.610	THR104, GLU140, SER144, HIS80, PHE84, GLN82, LEU172, GLY137	0	-	THR104, GLU140, SER144, HIS80, PHE84, GLN82, LEU172, GLY137
Humulene-(V1)	−5.772	THR104, GLY137, LYS114, GLU140, SER144, HIS80, ARG81, GLN82	0	-	THR104, GLY137, LYS114, GLU140, SER144, HIS80, ARG81, GLN82
Flavone	−7.160	HIS80, THR104, ILE145, PHE84, MET176, GLY137, LEU172	1	SER144	HIS80, THR104, ILE145, PHE84, MET176, GLY137, LEU172, SER144
n-Hexadecanoic acid	−6.461	LEU172, PHE138, GLY137, THR104 MET176, HIS80, SER144, PHE84, ILE145.	1	GLN82	GLN82, LEU172, PHE138, GLY137, THR104, MET176, HIS80, SER144, PHE84, ILE145
Trans-A-copaene	−6.352	GLN82, HIS80, ARG81, GLU140, LYS114, THR104, GLY137, PHE138	0	-	GLN82, HIS80, ARG81, GLU140, LYS114, THR104, GLY137, PHE138
Isopropyl stearate	−6.736	THR104, LYS114, GLY137, ASP79, GLU140, HIS80, SER144, GLN82, PHE84	0	-	THR104, LYS114, GLY137, ASP79, GLU140, HIS80, SER144, GLN82, PHE84
Tetradecanoic acid, propyl ester	−6.287	GLY137, THR104, LYS114, GLN82, HIS80, SER144	0	-	GLY137, THR104, LYS114, GLN82, HIS80, SER144