Molecular docking, pharmacophore modeling and 3D-QSAR approach on a series of piperidone derivatives as potential anticancer agents by targeting the enzyme VEGFR-2 tyrosine kinase

Rajappan, Revathi and Pai, Sreedhara Ranganath K and Arunkumar, G and Rao, Venkata J and Jagani, Hitesh and Kini, Suvarna G (2015) Molecular docking, pharmacophore modeling and 3D-QSAR approach on a series of piperidone derivatives as potential anticancer agents by targeting the enzyme VEGFR-2 tyrosine kinase. Der Pharma Chemica, 7 (4). pp. 155-163. ISSN 0975-413X

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Abstract

For a series of piperidone derivatives with anticancer activity against MCF7 cell lines pharmacophore modeling was performed by using PHASE, Partial least-squares (PLS) method was used to explore conformational space. All docking studies for the target compounds with VEGFR-2 tyrosine kinase were performed using GLIDE programme (Schrödinger Inc., USA). Statistically significant 3D-QSAR model was obtained through the pharmacophore hypothesis. A four-point pharmacophore with one hydrophobic (H), one hydrogen bond donor with positive ionic charge (P), and two aromatic rings (R) as pharmacophore features was developed with a correlation coefficient of r2 0.7586 and with a correlation coefficient of q2 0.532 for training set and test set of compounds, respectively with the excellent predictive power. The results provide insights that will facilitate the further structural modification of these anticancer agents for better activity, and may prove beneficial for lead optimization and in silico screening in future.

Item Type: Article
Uncontrolled Keywords: Molecular docking; pharmacophore modeling; 3D QSAR; piperidone; anticancer activity; VEGFR-2 tyrosine kinase.
Subjects: Departments at MU > Manipal Centre for Virus Research
Pharmacy > MCOPS Manipal > Pharmaceutical Biotechnology
Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Pharmacy > MCOPS Manipal > Pharmacology
Depositing User: KMC Library
Date Deposited: 22 Sep 2015 15:06
Last Modified: 22 Sep 2015 15:06
URI: http://eprints.manipal.edu/id/eprint/144024

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