Virtual screening of RAGE inhibitors using molecular docking.
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.
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Malini
M
Devi Alaparthi
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Gudipudi
G
Gopinath
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Srinivas
S
Bandaru
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Venu
V
Sankeshi
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Madhavi
M
Mangalarapu
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Swetha
S
Sudha Nagamalla
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Kota
K
Sudhakar
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Anupalli
A
Roja Rani
Department of Genetics & Biotechnology, Osmania University, Hyderabad, Telangana, India.
Someswar
S
Rao Sagurthi
ADMET prediction; RAGE; molecular docking