[논문]Topomer CoMFA Analysis of Xanthine Oxidase inhibitors

Santhosh Kumar, N

doi:10.13160/ricns.2017.10.4.192

Topomer CoMFA Analysis of Xanthine Oxidase inhibitors 원문보기

Journal of the Chosun Natural Science = 조선자연과학논문집, v.10 no.4, 2017년, pp.192 - 196

Santhosh Kumar, N (Department of Genetic Engineering, School of Bioengineering, SRM University)

Abstract ▼ AI-Helper

Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, topomer based Comparative Molecular Field Analysis (topomer CoMFA) was performed on a series of Xanthine oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best topomer CoMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.572) and non cross-validated correlation coefficients ($r^2$ = 0.937). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.553. The steric and electrostatic contribution map show that presence of bulky and electropositive group in indole thiazole ring is necessary for improving the biological activities of the compounds. The generated topomer CoMFA model could be helpful for future design of novel and structurally related xanthine oxidase antagonists.

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In this study topomer CoMFA analysis was conducted on 2-(indol-5-yl) thiazole derivatives as xanthine oxidase inhibitors. The reliable topomer CoMFA model was generated and its predictive ability was determined using six test set compounds.
In this study topomer CoMFA analysis was conducted on 2-(indol-5-yl) thiazole derivatives as xanthine oxidase inhibitors. The reliable topomer CoMFA model was generated and its predictive ability was determined using six test set compounds. The contour maps suggest the presence of bulky and electropositive group in indole thiazole ring will help in improving the activity of the compound.
Topomer CoMFA includes alignment of structural fragments called topomers. Topomer CoMFA models were generated with different R1 and R2 fragments and its steric and electrostatic contribution map was analyzed to identify the important features of the compounds for improving the activity.

참고문헌 (16)

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Topomer CoMFA Analysis of Xanthine Oxidase inhibitors 원문보기

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Topomer CoMFA Analysis of Xanthine Oxidase inhibitors 원문보기

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