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
Related Articles
- EP ID EP12252
- DOI -
- Views 299
- Downloads 15
Bioaccumulation of heavy metals muscle of common carp fish (Cyprinus carpio L, 1758) from Ala gul and Alma gul wetlands of Golestan and consumption risk assessment
Heavy metals are importantly concerned due their biological accumulation and toxicity in terms of human health. Common carp is one of the most popular seafood in the North of Iran especially in Golestan province. In thi...
A Comparative Study on Different Doses of Pethidine and Ketamine for Prevention of Shivering During and After Spinal Anesthesia at Cesarean Section
Postoperative shivering is a common complication during anesthesia, which is usually accompanied with other problems such as increased oxygen intake, increased intracranial pressure and several other complications. This...
A RETROSPECTIVE STUDY OF PRESCRIPTION PATTERN OF ANTIMICROBIALS IN AN URBAN HEALTH CENTRE RUN BY A MEDICAL COLLEGE
Background: Antimicrobials are widely prescribed agents in clinical practice. Overuse of antimicrobials has led to emergence of drug resistance. Aims: The present study was aimed at knowing the choice of antimicrobial...
Comparison of the accuracy of clinical methods for estimation of fetal weight
Estimation of fetal weight (EFW) is one of the essential measures for labor and delivery. While the use of ultrasonography for EFW is costly, may not work in some centers. So, to make a non- ultrasound method for EFW is...
TIBIAL TUBEROSITY AVULSION FRACTURE IN AN ADULT- A RARE CASE REPORT
Tibial tuberosity avulsion fracture in an adult a rare case report. Avulsion of the tibial tuberosity is not an uncommon entity seen in adolescents. This injury is a very rare event in adults, with only a few cases repo...