Antimicrobial Potential of Pithecellobium dulce Seed Extract against Pathogenic Bacteria: In Silico and In Vitro Evaluation

Table 3

Binding energy, conventional hydrogen bonds, and the closest interacting residues of 1JIJ and 2XCT for TyrRS and gyrase from S. aureus, respectively, complexed with the identified compounds.

Compound name	Binding energy (kcal/mol)		Conventional; H-bonds		Closest interacting residue (distance, Å)
	1JIJ	2XCT	1JIJ	2XCT	1JIJ	2XCT
D-Turanose	−7.4	−6.6	10	7	Asp40 (2.01)	Gly584 (1.82)
Hexadecanoic acid	−5.8	−4.0	4	3	Asp 40 (2.29)	Asp1427 (2.38)
Indole-1-acetic acid	−7.1	−5.8	2	3	Gln174 (2.55)	Asp1024 (1.88)
Inositol	−7.2	−5.4	6	8	Tyr170 (1.73)	Arg1012 (2.29)
Octadecanoic acid	−6.0	−5.1	3	1	Asp80 (2.12)	Gln1095 (2.07)
Dihydroxyacetone	−4.1	−3.4	6	4	Gln174 (2.09)	Arg629 (1.98)
Methyl ester of heptadecanoic	−6.2	−4.6	2	1	Lys84 (2.12)	Gly1106 (2.79)
D-Gluco-hexodialdose	−6.3	−4.5	7	7	Asp40 (2.35)	Gly1178 (2.14)
Myo-inositol	−7.2	−5.4	8	6	Asp177 (1.97)	Asp1024 (2.12)
Altronic acid	−6.1	−4.8	8	9	Gln174 (2.04)	Arg601 (1.95)
11-Eicosenoic acid	−6.1	−5.3	2	1	Asn124 (2.29)	Arg1495 (2.54)
9-Octadecenoic acid	−5.0	−4.1	4	6	Gln196 (2.20)	Arg629 (2.18)
Methyl ester of 9-octadecenoic	−6.0	−4.7	5	1	Asp40 (1.99)	Glu1447 (2.19)
Hexanoic acid	−6.1	−5.2	1	1	Gln174 (2.71)	Lys1130 (2.23)
2-Deoxy-galactopyranose	−5.0	−3.7	3	4	Gln190 (2.30)	Ile1289 (1.97)
Ribitol	−6.6	−5.2	7	6	Gln174 (2.21)	Arg629 (2.00)
2-Phenyl-1,2-propanediol	−5.5	−4.2	8	6	Gln174 (2.09)	Asp1024 (2.07)
Monomethyl phosphate	−6.1	−5.2	3	2	Gln174 (1.91)	Asp1142 (1.77)
9,10-Dihydro octadecanoic acid	−4.2	−4.0	5	4	Gln174 (2.13)	Arg1047 (2.18)
2,3-Butandiol	−6.9	−5.2	6	4	Gly193 (2.05)	Asn1269 (2.31)
D-Mannose	−4.4	−3.5	6	5	Gln196 (2.19)	Lys446 (2.17)
Lyxose	−6.6	−5.5	5	9	Gln190 (1.95)	Arg517 (1.85)
Azelaic acid	−6.1	−4.6	5	6	Asp40 (2.24)	Thr507 (1.93)
Methyl ester of octadecanoic acid	−6.2	−4.4	6	6	Gln174 (2.17)	Arg1092 (2.12)
9,12-Octadecadienoic acid	−6.0	−5.2	2	1	Gly193 (2.14)	Lys1373 (2.95)