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

Year 2024, Volume: 49 Issue: 3, 539 - 564, 23.10.2024

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

https://doi.org/10.55262/fabadeczacilik.1462433

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

Ethical Statement

Not applicable ; no human or animal studies have been carried out.

Supporting Institution

NA

Project Number

00000

Thanks

NA

References

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