Design of potential anti-tumor PARP-1 inhibitors by QSAR and molecular modeling studies.

Molecular Diversity
Zeinab Abbasi-RadmoghaddamMohammad Mohammadi-Khanaposhtanai

Abstract

Poly ADP-ribose polymerase-1 (PARP-1) inhibitors have been recognized as new agents for the treatment of patients with breast cancer type 1 (BRCA1) disorders. The quantitative structure-activity relationships (QSAR) technique was used in order to achieve the required medicines for anticancer activity easier and faster. In this study, the QSAR method was developed to predict the half-maximal inhibitory concentration (IC50) of 51 1H-benzo[d]immidazole-4-carboxamide derivatives by genetic algorithm-multiple linear regression (GA-MLR) and least squares-support vector machine (LS-SVM) methods. Results in the best QSAR model represented the coefficient of leave-one-out cross-validation (Q cv 2 ) = 0.971, correlation coefficient (R2) = 0.977, Fisher parameter (F) = 259.016 and root mean square error (RMSE) = 0.095, respectively, which indicated that the LS-SVM model had a good potential to predict the pIC50 (9 - log(IC50 nM)) values compared with other modeling methods. Also, molecular docking evaluated interactions between ligands and enzyme and their free energy of binding were calculated and used as descriptors. Molecular docking and the QSAR study completed each other. The results represented that the final model can be useful to ...Continue Reading

References

Jun 26, 2007·Bioorganic & Medicinal Chemistry·Michael Fernández, Julio Caballero
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May 11, 2017·Biochemical and Biophysical Research Communications·Dan SongJiaxue Wu
Feb 18, 2018·Current Problems in Cancer·Babita SharmaAnjana Munshi
Feb 28, 2018·Critical Reviews in Oncology/hematology·Satheesh Kumar SengodanPriya Srinivas

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Software Mentioned

AutoDock Vina ( MGL Tools
Hyper Chem professional
Lig plot +
Gaussian
DRAGON
MATLAB
Applicability Domain 1
Chem office
Swiss ADME
VE2sign

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