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• W2188140083 abstract "Objective: Anaplastic lymphoma kinase (ALK) enzyme has important role in the development of several tumors. Quantitative structure-activity relationship (QSAR) study of some recently studied series of ALK inhibitors will provide the rationale to structure modification for the better efficacy and sensitivity to ALK inhibition. The main objective of the present work is to uncover the minimum structural requirements for ALK inhibitors containing Pyrazolone as scaffold using QSAR studies. Methods: Quantitative structure-activity relationship (QSAR) study was performed using 23 ALK inhibitors containing pyrazolone scaffold. Descriptors such as Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) and calculated logP (cLogP) were calculated. QSAR models were derived and validated to judge the reliability of models. Results: Present study offered good, predictive and statistically significant models. Among all the derived models, model-3 which correlates cLogP, HOMO and LUMO descriptors with ALK inhibition (r = 0.837) was found to be best model. Conclusion: The best model obtained shows that cLogP, HOMO and LUMO properties of the molecules are the important parameters that needs to be considered while designing new potent ALK inhibitors." @default.
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• W2188140083 date "2013-01-01" @default.
• W2188140083 modified "2023-09-27" @default.
• W2188140083 title "QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF PYRAZOLONE-BASED ANAPLASTIC LYMPHOMA KINASE (ALK) INHIBITORS" @default.
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