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Computational Evaluation of Some Indenopyrazole Derivatives As Anticancer Compounds; Application of Qsar and Docking Methodologies Publisher Pubmed



Shahlaei M1, 2 ; Fassihi A1 ; Saghaie L1 ; Arkan E3 ; Madadkarsobhani A4, 5 ; Pourhossein A6
Authors

Source: Journal of Enzyme Inhibition and Medicinal Chemistry Published:2013


Abstract

A computational procedure was performed on some indenopyrazole derivatives. Two important procedures in computational drug discovery, namely docking for modeling ligand-receptor interactions and quantitative structure activity relationships were employed. MIA-QSAR analysis of the studied derivatives produced a model with high predictability. The developed model was then used to evaluate the bioactivity of 54 proposed indenopyrazole derivatives. In order to confirm the obtained results through this ligand-based method, docking was performed on the selected compounds. An ADME-Tox evaluation was also carried out to search for more suitable compounds. Satisfactory bioactivities and ADME-Tox profiles for two of the compounds, namely 62 and S13, propose that further studies should be performed on such devoted chemical structures. © 2013 Informa UK, Ltd.
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