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

Table 3

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

compound name	Binding energy (Kcal/mol)	van der Waals interactions	No. of hydrogen bonds	Hydrogen bond residues	Total no. of residues
Α-pinene	−4.976	GLY100, THR101, ASN102, HIS281, SER171, ASP278, GLN282, and MET294	0	-	GLY100, THR101, ASN102, HIS281, SER171, ASP278, GLN282, MET294
4-Hydroxy-3-methoxy benzyl alcohol	−6.439	GLY100, GLN282, SER171, HIS281, TYR56, and VAL293	3	THR101 ASN102 ASP278	THR101, ASN102 ASP278, GLY100, GLN282, SER171, HIS281, TYR56, VAL293
Eugenol	−7.073	SER171, ASP278, GLN282, GLY100, TYR56, VAL293, and ASN102	1	THR101	THR101, SER171, ASP278, GLN282, GLY100, TYR56, VAL293, ASN102
A-caryophyllene	−5.308	ASN102, THR101, ASP278, HIS281, GLN282, SER171, and GLY100	0	-	ASN102, THR101, ASP278, HIS281, GLN282, SER171, GLY100
Humulene-(V1)	−5.761	ASP278, GLN282, SER171, GLY100, ASN102, and THR101	0	-	ASP278, GLN282, SER171, GLY100, ASN102, THR101
Flavone	−6.830	ASN102, SER105, LEU172, SER171, HIS281, PHE276, and ASN277	2	ASN107 LEU106	ASN107, LEU106 ASN102, SER105, LEU172, SER171, HIS281, PHE276, ASN277
n-Hexadecanoic acid	−8.064	LEU106, SER171, ASN102, THR101, ASP278, ASN107, and GLY291	3	VAL293 MET294 GLN282	VAL293, MET294 GLN282, LEU106, SER171, ASN102, THR101, ASP278, ASN107, GLY291
Trans-A-copaene	−6.792	ASN102, SER171, HIS170, GLY100, THR101, TYR56, GLN282, MET294, ASP278	0	-	ASN102, SER171, HIS170, GLY100, THR101, TYR56, GLN282, MET294, ASP278
Isopropyl stearate	−10.107	ASN107, GLN278, SER171, HIS170, GLY100, THR101, GLN282	2	LEU106 ASN102	LEU106, ASN102, ASN107, GLN278, SER171, HIS170, GLY100, THR101, GLN282
Tetradecanoic acid, propyl ester	−9.805	ASP278, VAL230, SER171, GLN278, THR101, ASN102, GLY100, GLY291	0	-	ASP278, VAL230, SER171, GLN278, THR101, ASN102, GLY100, GLY291