Table 5.

Summary of molecular docking results of top 3 dock score hits with 3-hydroxydecanoyl-acyl carrier protein dehydratase (FabA).

Chemical#	Compound names	Dock score (Kcal/mol)	Functional residues	Binding interactions
Hit-1	Phthalic acid, isobutyl octadecyl ester	−7.3511	GLY79, CYS80, LEU83, TRP87, GLY107, SER108, VAL111, PHE114, GLY115, GLN116, VAL149, ARG152, Ile154, TYR155	Van der Waals, hydrogen bond, alkyl, Pi-alkyl
Hit-2	Hexadecanoic acid,1(hydroxymethyl)1,2-ethanediylester	−7.3152	PHE71, GLU72, GLY73, ASP74, GLY79, CYS80, LEU83, TRP87, PHE113, GLY115, GLN116, LEU118, ARG152, GLU153, TYR155	Van der Waals, hydrogen bond, Pi-alkyl
Hit-3	2,Myristynoyl pantetheine	−6.9806	GLY79, CYS80, LEU83, TRP87, VAL111, PHE113, PHE114, GLY115, GLN116, VAL117, LEU118, THR120, ALA121, VAL149, ARG152, ILE154, TYR155	Van der Waals, hydrogen bond, alkyl, Pi-alkyl