Abstract

IN SILICO DRUG DESIGN AND MOLECULAR DOCKING OF NOVEL PYRAZOLINE DERIVATIVES FOR CANCER

J. M. Sheeba Staline*, Dr. J. Jaslin Edward, Bravin D Emmanuel, Farhana S., Asha R., Mahadevan A., Sachin P. and Ancy A.

ABSTRACT

Pyrazoline-based compounds are of ongoing research interest due to their broad range of biological applications, particularly in oncology and neurology. In this work, a novel series of pyrazoline derivatives was synthesized through a cyclization approach utilizing benzaldehyde, acetophenone, and hydrazine hydrate as key precursors. The chemical structures of the synthesized molecules were confirmed using relevant spectroscopic methods. Potential pharmacological activities were assessed in silico using PASS prediction, which suggested notable antineoplastic activity, specifically against non-small cell lung cancer (NSCLC), and antidyskinetic potential. To gain further insights into their mechanism, molecular docking was performed with anaplastic lymphoma kinase (ALK, PDB ID: 2XBA), a validated target in NSCLC. Entrectinib, a clinically approved ALK inhibitor, was used as the reference compound. Docking results highlighted favorable binding affinities and revealed important molecular interactions contributing to the observed bioactivity. These findings suggest that the synthesized compounds may serve as valuable scaffolds for the design of future ALK-targeted anticancer agents.

Keywords: Pyrazoline, benzaldehyde, acetophenone, hydrazine hydrate, ALK, molecular docking, NSCLC, PASS prediction.