A Density Functional Reactivity Theory (DFRT) Based Approach to Understand the Interaction of Cisplatin Analogues with Protecting Agents

Overview

Journal J Comput Aided Mol Des

Publisher Springer

Specialties Biomedical Engineering
Molecular Biology

Date 2014 Sep 4

PMID 25182163

Authors

Amrit Sarmah

Ram Kinkar Roy

Affiliations

Soon will be listed here.

Abstract

In the present study some new insights are put into one of the major concern of cisplatin therapy and that is on the reduction of various cytotoxic and nephrotoxic side-effects of cisplatin analogues in cancer treatment. A better understanding of the interaction between different cisplatin analogues with various protecting agents can be achieved from the descriptors generated by density functional reactivity theory based comprehensive decomposition analysis of stabilization energy (Bagaria et al. in Phys Chem Chem Phys 11:8306-8315, 2009) scheme. Taking into account of three types of interactions i.e., of (1) Cisplatin analogues with DNA bases and base pairs (2) Cisplatin analogues with protecting agents and (3) Protecting agents with DNA bases, it is possible to develop a strategy (albeit qualitative) that suggests the best possible combinations of these drugs with protecting agents which can cause reduction in the toxic side-effects of cisplatin therapy. The sample set comprises of 96 pairs of cisplatin analogues and rescue agents and the generated data confirms the predictive power of the adopted strategy.

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