Monte Carlo and QSAR Study on Biological Activity of Several Platinum (IV) Anti Cancer Drugs

Document Type : Research Paper

Authors

1 Depatment of Chemistry and Chemical Engineering, Rasht Branch, Islamic Azad University, Rasht, Iran

2 Department of Chemistry, Faculty of Sciences, University of Guilan, P.O.BOX 1914, Rasht, Iran

Abstract

QSAR investigations of some platinum (IV) derivatives were conducted using multiple linear regression (MLR) and artificial neural network (ANN) as modelling tools, along with simulated annealing (SA) and genetic algorithm (GA) optimization algorithms. In addition, CORAL software was used to correlate the biological activity to the structural parameters of the drugs. The obtained results from different approaches were compared and GA-ANN combination showed the best performance according to its correlation coefficient (R2) and mean sum square errors (RMSE). From the GA-ANN method, it was revealed that MTAS8e, ESpm05d, BElv3, MWC09, ESpm14u, BEHe2, RDF125e, and S3K are the most important descriptors. From Monte Carlo simulations, it was found that the presence of double bond, present of Platinum, number of chlorine connected to Pt, branching in molecular skeleton and presence of N and O atoms are the most important molecular features affecting the biological activity of the drug. It was concluded that simultaneous utilization of QSAR and Monte Carlo method can lead to a more comprehensive understanding of the relation between physico-chemical, structural or theoretical molecular descriptors of drugs to their biological activities.

Keywords

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Journal of Physical & Theoretical Chemistry
Volume 18, Issue 1
March 2021
Pages 1-19

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