Title

Virtual screening of RAGE inhibitors using molecular docking

Authors

Malini Devi Alaparthi, Gudipudi Gopinath, Srinivas Bandaru, Venu Sankeshi, Madhavi
Mangalarapu, Swetha Sudha Nagamalla, Kota Sudhakar, Anupalli Roja Rani, Someswar Rao
Sagurthi*

Affiliation

Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telungana, India;

Email

E-mail: drsomeswar@osmania.ac.in; *Corresponding author

Article Type

Hypothesis

Date

Received January 29, 2016; Revised April 8, 2016; Accepted April 9, 2016; Published June 15, 2016

Advanced Glycation End products (AGEs) interaction with Receptor for AGEs (RAGE) activates downstream signaling and evokes inflammatory responses in vascular cells. Therefore, it is of interest to design a novel series of molecules with a library of 352 compounds based on natural Isoflavone and Argpyrimidine moities. The compounds screened against the optimized structure of RAGE (PDB code: 3CJJ) using MolDock aided with molecular docking algorithm. This exercise identified compound number 62 with appreciable ADME properties having no toxicity and pharmacophore features. Therefore, compound 62 identified as a RAGE inhibitor is proposed for further validation in the context of Diabetic Retinopathy (DR) and vascular complications.

Keywords

RAGE, molecular docking, ADMET prediction.

Citation

Alaparthi et al. Bioinformation 12(3): 124-130 (2016)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.