A (hetero)arylidene-(4-substituted-thiazol-2-yl)hydrazine as new potential MAO-B inhibitors. Computational study and in-silico prediction

Authors : Marwa Alaqarbeh, Moulay Ahfid El Alaouy, Abdelouahid Sbai, Tahar Lakhlıfı, Mohammed Bouachrıne

Pages : 539-564

Doi:10.55262/fabadeczacilik.1462433

View : 33 | Download : 63

Publication Date : 2024-10-23

Article Type : Research Paper

Abstract :The inhibitory effect of 44 hydrazine derivatives (4-substituted-thiazole-2-yl) compounds against hMAO-B were evaluated to understand the structure-activity-relationship. The results show that the CoMFA/SE model has high stability and predictability (Q2 = 0.608; R2 = 0.933; R2Test = 0.70). Contour maps derived from the CoMFA/SE vacuum field and the electrostatic field provide more information about the modulation of these inhibitors. The interactions were investigated by molecular docking and showed a conventional hydrogen bond with residues: Ile14, Ser15, Gln206, Met436, Tyr435, Tyr60, and Ser59, which play essential roles in the biological field. The MD binding free energies for compound 26 and proposed compound M1 with hMAO-B of -134.288 kJ/mol and -150.506 kJ/mol, respectively. Therefore, compound M1 is more active than compound 26 at the active site of the hMAO-B receptor.
Keywords : ADMET, 3D QSAR, Molucler Docking, Molecular Danymics, hMAO B