Table 3.
Binding energies (kcal mol−1) between BSA (six different domains) and the pro-glycation (glucose and MGO) and antiglycative (aminoguanidine, CGA, genistein, and melatonin) agents predicted using in silico molecular docking and the interacting arginine and lysine residues.
| BSA Domain | GLU | MGO | AMG | CGA | GEN | MEL | Interacting Amino Acids * |
|---|---|---|---|---|---|---|---|
| IA | ‒4.6 | ‒3.7 | ‒3.6 | ‒6.1 | ‒6.6 | ‒5.8 | Lys4, Arg10, Lys20, Lys41, Lys131, Lys132 |
| IB | ‒5.9 | ‒3.8 | ‒4.0 | ‒8.2 | ‒8.7 | ‒6.7 | Arg144, Arg194, Arg196, Arg198, Arg256, Lys431, Arg458 |
| IIA | ‒5.9 | ‒3.8 | ‒4.1 | ‒9.0 | ‒8.4 | ‒6.8 | Arg194, Arg198, Arg208, Lys211 Arg256, Lys350, Arg347, Arg484 |
| IIB | ‒5.4 | ‒3.3 | ‒4.0 | ‒7.9 | ‒8.4 | ‒6.9 | Arg208, Lys211, Lys350, Arg347, Arg483, Arg484 |
| IIIA | ‒5.4 | ‒3.5 | ‒4.1 | ‒8.1 | ‒8.0 | ‒7.5 | Arg217, Arg347, Arg409, Lys413, Lys431, Arg458, Arg484 |
| IIIB | ‒4.8 | ‒3.4 | ‒3.6 | ‒6.2 | ‒6.2 | ‒5.5 | Arg427, Arg431, Lys499, Lys524, Lys533 Lys556, Lys573 |
* Amino acids in bold interacted both with glucose and the studied compounds (CGA, genistein, or melatonin).