Abstract

QSAR IN-SILICO METHOD ANALYSIS OF ANTITUMORAL ACRIDONES AS A ANTICANCEROUS AGENT AND DIPIPERIDINES AS CCR2 ANTAGONISTS

Kishor H. Lohiya*, Rupali H. Tiple, Gopal S. Gandhi, Prajakta N. Dongare, Vaishali P. Wasnik and Priya G. Shete

Abstract

The cytotoxic activity against both HL-60 and P388 leukemias, a series of Tricycle quinolones as antitumor acridones and Dipiperidines as CCR2 antagonist were selected. A series 1 dataset was selected for Quantitative structural activity relationship (QSAR) analysis using combination of various descriptors such as steric, electronic and topological. Stepwise regression method was used to derive the most significant QSAR equation for predicting the anticancerous activity. Thus 3D QSAR analysis clearly indicated that parameters, MR (Molar Refractivity), Ovality (Steric descriptor), PMI-X (Principle moment – X axis) and Log P (Electronic descriptor) play an important role for biological activity of compounds.

Keywords: Quantitative Structural Activity Relationship (QSAR), Dipiperidine, Chemokine receptor type 2 (CCR2) antagonist, Molar refractivity (MR), PMI-X (Principle moment –X axis).