Screening Marine Microbial Metabolites as Promising Inhibitors of Borrelia garinii: A Structural Docking Approach towards Developing Novel Lyme Disease Treatment

Table 3

Docking and MM/PBSA scores of prioritized metabolites.

Serial no.	Compound	Common name	IUPAC name	Molecular weight (Daltons)	logP (o/w)	Lipinski donor	Lipinski acceptor	Docking score	MM/PBSA values of compound (kcal/mol)	MM/PBSA values of compound complexed with ADI (kcal/mol)
1	Control	S-Nitroso-L-homocysteine	(2S)-2-Amino-4-nitrososulfanylbutanoic acid	164.19	-2.0	3	5	-4.6	0.56	-30.23
2	CMNPD18759	Aureobasidin	2-[(4R,6R)-4,6-Dihydroxydecanoyl]oxypropan-2-yl (3S,5R)-3,5-dihydroxydecanoate	448.60	4.64	4	8	-5.3	-0.32	-30.27
3	CMNPD24419	Korormicin G	(3R,4Z,6E)-N-[(3S,5S)-5-Ethyl-5-methyl-2-oxooxolan-3-yl]-3-hydroxy-8-[(2S,3R)-3-octyloxiran-2-yl]octa-4,6-dienamide	435.61	5.18	2	6	-5.2	-0.38	-30.23
4	CMNPD24876	6-Hydroxypestalotiopsone C	2-[7-Hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetic acid	334.37	2.75	4	6	-5.1	0.10	-30.28
5	CMNPD8737	Korormicin†	(4Z,6E)-N-(5-Ethyl-5-methyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-octyloxiran-2-yl)octa-4,6-dienamide	433.59	5.38	2	6	-4.9	-0.37	-30.41
6	CMNPD23643	Pestalotiopsone E	Ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate	362.42	3.35	2	6	-4.70	0.01	-30.28

MM/PBSA value of ADI was -30.32 kcal/mol. Descriptor values for Lipinski’s rule for druggability of molecules are also provided. All molecules fulfilled Oprea’s lead-like criteria as well.