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Research Journal of Pharmacy and Technology
Year : 2017, Volume : 10, Issue : 8
First page : ( 2474) Last page : ( 2478)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2017.00437.1

Structure Based Virtual Screening and Molecular Dynamics Studies to Identify Novel APE1 Inhibitor from Seaweeds as Anti-glioma Agent

Kesavan Keerthi, Jayanthi Sivaraman*

Computational Drug Design Lab, Department of Biotechnology, School of Bio Sciences and Technology, VIT University, Vellore-632014, Tamil Nadu, India

*Corresponding Author E-mail: jayanthi.s@vit.ac.in

Online published on 26 March, 2018.

Abstract

APE1, an endonuclease involved in Base Excision Repair (BER) pathway, is responsible for the resistance to chemotherapy in Glioma cells. In this study, our main interest was to find a potential therapeutic compound from seaweeds against Apurinic/apyrimidinic endonuclease (APE1) protein. Screening of compounds from Seaweed Metabolite Database (SWMD) was performed using Glide software. Further, docking simulations calculated the biological activity of the compounds against APE1 protein. From the docking analysis, it was found that the compound BE016 showed lowest binding energy (−10.643 Kcal/mol) and maximum binding affinity towards APE1 protein. Consequently, to get better understanding of stability of APE1-BE016 protein complex we performed Molecular dynamics (MD) simulation of 25 ns. From the MD simulations outcome, we could deduce that APE1-BE016 protein complex was stable. This computational study revealed activity of BE016 compound towards APE1 and suggested that it could be beneficial in the Glioblastoma therapy, a grade 4 aggressive type of glioma.

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Keywords

Glioma, Apurinic/Apyrimidinic Endonuclease, Virtual Screening, Docking, Seaweed Metabolites.

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