Meena Chandran, Shiny George, Kumaran Santhalingam, Pallavi Gangwar, Rajasekar D
Meena Chandran*1, Shiny George1, Kumaran Santhalingam2, Pallavi Gangwar2, Rajasekar D 2
1Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels University, Chennai, Tamil Nadu, India-600117
2Gensilico Biosolutions, Zamin Pallavarm, Chennai, Tamil Nadu, India-600043
Volume - 4,
Issue - 8,
Year - 2011
Rheumatoid arthritis is characterised by persistent synovitis, systemic inflammation, and autoantibodies. It is best considered a clinical syndrome spanning several disease subsets. Molecular Docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex.The present study is mainly concentrating the theoretical synthesis of 3-methylquercetin (Isorhamnetin) is an O-methylated flavonol, contain choromone as the basic moiety and found in Tagetes lucida plant used as inhibitors of IL-6 protein which is involved in rheumatoid arthritis, docking was carried out in Argus Lab software. The IL-6 protein structure (PDB ID: 1ALU) was found from protein data bank. The parent compound 3-methylquercetin has shown best ligand pose -7.2703kcal/mol. All the derivatives have shown best ligand pose energy between -6.9293kcal/mol to -10.2862 kcal/mol. Out of the eight 3-methylquercetins derivaties, 1h posses beast ligand pose (-10.2862 kcal/mol).Thus from the theoretical studies imparts that 3, 5, 7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4h-chromen-4-one (3-methylquercetin) derivatives are active towards IL-6 protein and thus used for rheumatoid arthritis.
Cite this article:
Meena Chandran, Shiny George, Kumaran Santhalingam, Pallavi Gangwar, Rajasekar D. Molecular Docking of 3, 5, 7-Trihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-4h-Chromen-4-One Derivatives Against Il-6 for Rheumatoid Arthritis. Asian J. Research Chem. 4(8): August, 2011; Page 1254-1257.