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A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents

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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.

Graphical abstract

Sulfur containing protecting agents are capable of inhibiting the toxicity induced by the cisplatin analogues in cancer treatment. Thermodynamic and kinetic parameters generated by DFRT based CDASE scheme are found to be helpful in predicting the best possible protecting agent against a particular cisplatin analogue.

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Acknowledgments

A.S. is grateful to the DST and UGC-BSR, Government of India for granting him research fellowships. R.K.R. acknowledges the DST (Project Ref. No. SB/S1/PC-067/2013), Government of India, New Delhi and Departmental Research Support under Special Assistance Program (DRS-SAP) of UGC (Project Ref. No. F. 540/5/DRS/2013 (SAP-I)], Government of India, New Delhi for financial support of this research. Computational facilities extended by the Department of Chemistry, BITS PILANI, Pilani, is also gratefully acknowledged. Authors would also like to thank the reviewer for making some valuable suggestions which has helped to improve the manuscript in the modified version.

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  1. Department of Chemistry, Birla Institute of Technology and Science (BITS), Pilani, 333031, Rajasthan, India

    Amrit Sarmah & Ram Kinkar Roy

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Correspondence to Ram Kinkar Roy.

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Supporting Information. IUPAC nomenclature of cisplatin analogues and common names of the protecting agents, the optimized energy values for both cisplatin analogues and protecting agents.

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Sarmah, A., Roy, R.K. A density functional reactivity theory (DFRT) based approach to understand the interaction of cisplatin analogues with protecting agents. J Comput Aided Mol Des 28, 1153–1173 (2014). https://doi.org/10.1007/s10822-014-9790-7

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