Home | Articles
Published on:June 2018
Indian Journal of Pharmaceutical Education and Research, Submitted; 52(4):666-675
Original Article | doi:10.5530/ijper.52.4.77

Application of 3D QSAR and Docking Studies in Optimization of Perylene di imides as Anti Cancer Agent


Authors and affiliation (s):

Catna Nagaraj Hemalatha1, Vijey Aanandhi Muthukumar*2

1Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies, VISTAS, Pallavaram, Chennai, Tamil Nadu, INDIA.

2Department of Pharmaceutical Chemistry and Analysis, School of Pharmaceutical Sciences, Vels Institute of Science, Technology and Advanced Studies, VISTAS, Pallavaram, Chennai, Tamil Nadu, INDIA.

Abstract:

Introduction: Telomerase is an enzyme which binds to telomeres and increases its length which leads to extension of lifespan of cells. These enzymes are expressed at detectable levels in cancer cells which makes an attractive target for cancer therapy. The G Quadruplex ligands which bind to telomerase with respect to duplex genomic DNA is of special importance. The Perylene di imides are selected, designed and QSAR study has been done, finally from the QSAR results’ docking has been done by G4LDB database. To compare and to narrow down the Docking results from G4LDB database, we have chosen AutoDock tool by selecting a target Telomerase protein (PDB ID: 4B18) to analyse the binding affinity of the protein with respect to the Perylene diimides. The best scored compounds will be efficient for designing new molecules as well as for the anti-cancer therapy. Material: G4LDB Database, AutoDock 4.2, Discovery Studio Visualizer 4.1. Methods: The study was to investigate and compare the results from G4LDB database with the AutoDock results for anti cancer activity of Perylene di imides. The results are visualized by Discovery Studio 4.1 Visualizer. Compound 20 and compound 48 shows best ligand interaction with the selected targets from G4LDB database. From the AutoDock results the compounds are docked with the specific Telomerase protein 4B18 and Compound 11 shows good binding energy when compared with the PIPER. Results: Compounds 11, 20 and 48 showed good biological activity also possessing best binding affinity with the target. Discussion: From the QSAR and Docking studies (G4LDB and AutoDock), 3 compounds (11, 20 and 48) showed good biological activity possessing a strong correlation coefficient, endorses that Perylene derivatives are having strong affinity with the targets. Docking has been done from the results of QSAR study, targeting Telomerase protein to study the binding affinity with the target. Conclusion: From the results, the best compounds will be efficient to inhibit telomerase enzyme and these compounds can be used to design new molecules which will be effective for anticancer therapy.

Key words: Perylene Derivatives, QSAR Plus, G-Quadruplex Ligand Database, Docking.

 

Articles in PDF, ePUB and Full text are attached to this page. In order to download, print or access these formats you must be logged in.
CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
4 + 2 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.




 

User login

CAPTCHA
This question is for testing whether you are a human visitor and to prevent automated spam submissions.
5 + 0 =
Solve this simple math problem and enter the result. E.g. for 1+3, enter 4.

The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

DOI HISTORY

IJPER uses reference linking service using Digital Object Identifiers (DOI) by Crossref. Articles from the year 2013 are being assigned DOIs for its permanent URLs