title: Computational evaluation of some indenopyrazole derivatives as anticancer compounds; application of QSAR and docking methodologies.
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.
authors: Department of Medicinal Chemistry, School of Pharmacy and Isfahan Pharmaceutical Sciences Research Center, Isfahan University of Medical Sciences, Isfahan, I.R. Iran.
authors: Mohsen
authors: M
authors: Shahlaei
authors: Afshin
authors: A
authors: Fassihi
authors: Lotfollah
authors: L
authors: Saghaie
authors: Elham
authors: E
authors: Arkan
authors: Armin
authors: A
authors: Madadkar-Sobhani
authors: Alireza
authors: A
authors: Pourhossein
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D002138:Calibration; D051357:Cyclin-Dependent Kinase 2 / Q000037:antagonists & inhibitors*; D008024:Ligands; D062105:Molecular Docking Simulation; D011720:Pyrazoles / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D008024:Ligands; D011720:Pyrazoles; C495894:CDK2 protein, human; D051357:Cyclin-Dependent Kinase 2