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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
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Authors Affiliations
  1. 1. Department of Medicinal Chemistry, School of Pharmacy and Isfahan Pharmaceutical Sciences Research Center, Isfahan University of Medical Sciences, Isfahan, Iran
  2. 2. Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran
  3. 3. Department of Medical Nanotechnology, School of Advanced Medical Technologies, Barcelona, Spain
  4. 4. Department of Life Sciences, Barcelona Supercomputing Center, Edificio Nexus II, Barcelona, Spain
  5. 5. Department of Bioinformatics, Institute of Biophysics and Biochemistry, University of Tehran, Tehran, Iran
  6. 6. Young Researchers Club, Kermanshah branch, Islamic Azad University, Kermanshah, Iran

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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