Potansiyel JNK1 İnhibe Edici Aktiviteye Sahip 2-((4-(dimetilamino)benziliden)amino)-5-metilfenol’ün Sentezi, Teorik Çalışmaları, Sitotoksisitesi

Cisplatin, doxorubicin, hydroxycamptothecin, leucovorin, vincristine and 5-fluorouracil resistance of cancer cells are associated with the activities C-Jun N-Terminal Kinase 1 (JNK1). Inhibition JNK1 by pharmacological agents could be a beneficial attempt for reversing chemoresistance various cells. However, there is no FDA-approved JNK inhibitor safe use in clinics today’s clinics. In this study, Schiff base 2-((4-(dimethylamino)benzylidene)amino)-5-methylphenol, (7S4) has been synthesized characterized 1H, 13C-NMR, FT-IR elemental analysis. The stable geometry 7S4 determined DFT method Gaussian09 program (B3LYP/6-311g++(d,p))). Gibbs Free energies, tautomer forms, H-bond, Mulliken charges, dipole moment, natural bond orbital (NBO), HOMO, LUMO band gap energy (EGAP), molecular electrostatic potential (MEP) solvent accessibility surface areas (SASA) have calculated. Drug-likeness, anticancer inhibitory evaluated. Enol form trans was as most structure. observed to reactive compound chemical reactions low EGAP value. addition, high electron density regions responsible establishment bonds biological systems. exhibited strong druggability agreement on Lipinski, Ghose, Veber, Egan, Muegge rules. Cytotoxicity tests docking revealed that poses activity.