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Molecular Docking of 3, 5, 7-Trihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-4h-Chromen-4-One Derivatives against II-6 for Rheumatoid Arthritis


Affiliations
1 Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels University, Chennai, Tamil Nadu-600117, India
2 Gensilico Biosolutions, Zamin Pallavarm, Chennai, Tamil Nadu-600043, India
     

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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.

Keywords

Rheumatoid Arthritis, IL-6 Protein, 3-Methylquercetin, Argus Lab.
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  • Molecular Docking of 3, 5, 7-Trihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-4h-Chromen-4-One Derivatives against II-6 for Rheumatoid Arthritis

Abstract Views: 199  |  PDF Views: 0

Authors

Meena Chandran
Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels University, Chennai, Tamil Nadu-600117, India
Shiny George
Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Vels University, Chennai, Tamil Nadu-600117, India
Kumaran Santhalingam
Gensilico Biosolutions, Zamin Pallavarm, Chennai, Tamil Nadu-600043, India
Pallavi Gangwar
Gensilico Biosolutions, Zamin Pallavarm, Chennai, Tamil Nadu-600043, India
D. Rajasekar
Gensilico Biosolutions, Zamin Pallavarm, Chennai, Tamil Nadu-600043, India

Abstract


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.

Keywords


Rheumatoid Arthritis, IL-6 Protein, 3-Methylquercetin, Argus Lab.