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Virtual screening of RAGE inhibitors using molecular docking.

ABSTRACT: 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.

SUBMITTER: Devi Alaparthi M

PROVIDER: S-EPMC5267955 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature

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Virtual screening of RAGE inhibitors using molecular docking.

Devi Alaparthi Malini M Gopinath Gudipudi G Bandaru Srinivas S Sankeshi Venu V Mangalarapu Madhavi M Sudha Nagamalla Swetha S Sudhakar Kota K Roja Rani Anupalli A Rao Sagurthi Someswar S

Bioinformation 20160615 3

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 wit ...[more]

PMID: 28149046

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