3-phenylquinolinylchalcone derivatives: pharmacophore modelling, 3d-qsar analysis and docking studies as anti-cancer agents

Manoj Kumar Mahto*, Sangeeta Yadav, Sriram Kalyan Parnandi, Subarna Ganguli, Matcha Bhaskar

Abstract


Certain 3-Phenylquinolinylchalcone derivatives were evaluated for their anti-proliferative activities and found to exhibit anti-cancer and anti-inflammatory activities. 3D-QSAR and molecular docking approaches were performed on 3-Phenylquinolinylchalcone derivatives to understand their structural requisites and binding mode of the best fitted ligand for cancer inhibitory activity. Among them, (E)-3-(3-(4-methoxyphenyl)quinolin-2-yl)-1-phenylprop-2-en-1-one (6a) was the most active compound against the growth of  H460, MCF-7, MDA-MB-231 and SKBR-3 cancer cell line respectively. Four featured hypothesis  AHRR.521 of  H460 was considered to be the best hypothesis which yielded a statistically significant 3D-QSAR model built with PLS values 3, Regression coefficient (R2) = 0.8986, Cross validation coefficient (Q2) = 0.9542, Root Mean Square Deviation (RMSD) = 0.0067, Pearson-R = 1. Interestingly, the result of docking was found to correlate with the pharmacophore study where this compound was active against all six oncoproteins p53, Raf Kinase, Aurora-A-Kinase, CDK-2, Resveratrol and HSP90. The results provide detailed insights of 6a compound which can afford guidance for rational drug design of novel potent anti-cancer agents


Keywords


3-Phenylquinolinylchalcone derivatives; Cancer; Anticancer; Pharmacophore; 3D-QSAR; Docking; Schrödinger

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DOI: http://dx.doi.org/10.21746/ijbio.2014.02.007

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