Theoretical study on the interaction of pregabalin and olanzapine with DNA
Journal Title: International Journal of Medical Research & Health Sciences (IJMRHS) - Year 2016, Vol 5, Issue 12
Abstract
This paper aims is to study the interaction of two drugs including pregabalin and olanzapine with DNA. For this purpose, density functional theory calculations and docking were used. The structure of pregabalin and olanzapine using B3Lyp theory level and the basis set 6-311 G(d,p) was optimized. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) calculated for each drugs. The obtained results showed that olanzapine is more reactive than pregabalin. Docking of drugs with DNA was performed and the results showed that binding affinity of olanzapine is higher than pregabalin. Also, the graphical results revealed that olanzapine interact with DNA via 5-terminal major groove of DNA, whereas pregabalin interact with DNA via 3- termind major groove.
Authors and Affiliations
ZibaHooshiarSodagar| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran, Mohammad Reza Bozorgmehr| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran, Corresponding Email:bozorgmehr@mshdau.ac.ir, Ali Morsali| Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Keywords
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