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3D-Quantitative Structure Activity Relationship Study of Pyrazolothiazol-4-(5H)-One Derivatives as Epidermal Growth Factor Receptor Inhibitors
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| Author:
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DEEAPLI JAGDALE, MAHESH KHARATMOL, PRIYANAKA GANDHI, PRIYANKA GAIKWAD, NEHA NANDEDKAR
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| Abstract:
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Pyrazolothiazol-4-(5H)-one derivatives were synthesized and studied for in vitro anti-cancer activity on cell line MCF-7 which is known to over-express epidermal growth factor receptor (EGFR). EGFR is considered as a good target for chemotherapeutic intervention. Three-dimensional quantitative structure activity relationship (3D-QSAR) approach became very useful and largely widespread technique for ligand-based drug design. In this paper, an attempt was made to develop a 3D-QSAR study on a series of pyrazolothiazol-4-(5H)-one derivatives acting as protein tyrosine kinase (EGFR) inhibitors. The study has been carried out using VLife MDS 4.6.1 software. The stepwise 3D-QSAR kNN-MFA method was applied to derive QSAR model. The information rendered by 3D-QSAR model may lead to a better understanding and designing of novel EGFR inhibitor molecules. 3D-QSAR is an important tool in understanding the structural requirements for design of novel, potent and selective EGFR inhibitors. Thus, the present work can be employed for new drug discovery and can be used in future for designing novel derivatives of pyrazolothiazol-4-(5H)-one with higher EGFR inhibitory activity.
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EGFR inhibitors, stepwise 3D-QSAR, kNN-MFA model, pyrazolothiazol-4-(5H)-one derivatives.
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