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

Table 5

Docked conformation of bioactive compounds against lipase of Malassezia furfur.

compound name	Binding energy (Kcal/mol)	van der Waals interaction	No. of hydrogen bonds	Hydrogen bond residues	Total residues
A-pinene	−5.945	ASP138, TYR200, GLY199, SER109, and GLY108	0	-	ASP138, TYR200, GLY199, SER109, and GLY108
4-Hydroxy 3-methoxy benzyl alcohol	−7.521	PHE62, TYR125, PHE135, GLU139, PHE142, PHE141, GLY199, TYR198, and GLY203	4	VAL134 ALA111 SER109 TYR200	VAL134, ALA111 SER109, TYR200, PHE62, TYR125, PHE135, GLU139, PHE142, PHE141, GLY199, TYR198, and GLY203
Eugenol	−8.296	LEU137, GLU139, VAL134, PHE135, PHE141, GLY199, TYR198, SER109, GLY203, and SER201	2	ALA111 TYR200	LEU137, GLU139, VAL134, PHE135, PHE141, GLY199, TYR198, SER109, GLY203, SER201, ALA111, and TYR200
A-caryophyllene	−8.131	PHE62, GLU139, PHE135, ASP138, TYR125, VAL134, PHE141, GLY108, SER109, GLY199, GLY203, TYR200, and GLY386	0	-	PHE62, GLU139, PHE135, ASP138, TYR125, VAL134, PHE141, GLY108, SER109, GLY199, GLY203, TYR200, and GLY386
Humulene-V1	−7.501	SER109, GLU386, GLY203, VAL134, TYR125, GLU139, GLY199, and ASP138	0	-	SER109, GLU386, GLY203, VAL134, TYR125, GLU139, GLY199, and ASP138
Flavone	−5.875	TYR198, GLY199, TYR200, SER201, VAL110, VAL134, PHE135, GLU139, PHE62, and PHE141	0	-	TYR198, GLY199, TYR200, SER201, VAL110, VAL134, PHE135, GLU139, PHE62, and PHE141
n-Hexadecanoic acid	−5.824	TYR145, TYR125, PHE135, PHE62, GLU139, LEU137, ASP138, GLY203, GLY199, TYR200, and GLU386	1	SER109	SER109, TYR145, TYR125, PHE135, PHE62, GLU139, LEU137, ASP138, GLY203, GLY199, TYR200, and GLU386
Trans-A-copaene	−7.641	GLU386, TYR200, TYR198, GLY199, SER109, ALA111, ASP138, GLU139, VAL134, and PHE62	0	-	GLU386, TYR200, TYR198, GLY199, SER109, ALA111, ASP138, GLU139, VAL134, and PHE62
Isopropyl stearate	−2.321	SER201, GLY203, GLY199, GLY108, SER109, TYR125, PHE135, ASP138, GLU386, GLU139, and PHE62	0	-	SER201, GLY203, GLY199, GLY108, SER109, TYR125, PHE135, ASP138, GLU386, GLU139, and PHE62
Tetradecanoic acid, propyl ester	−1.483	GLY203, GLY199, GLY108, PHE141, VAL134, LEU137, PHE135, GLU139, ASP138, PHE62, TYR125, SER201, and GLU386	1	TYR200	TYR200, GLY203, GLY199, GLY108, PHE141, VAL134, LEU137, PHE135, GLU139, ASP138, PHE62, TYR125, SER201, and GLU386