Pharmacophore Generation, Quantitative Structure-Activity Relationship (QSAR), and Molecular Dynamic Simulation of Newly Substituted N-(6- Chloro-3-cyano-4-phenyl-4H-chromen-2-yl)-2-(4-chloro-phenoxy)-acetamide for Anticancer Activity

(E-pub Ahead of Print)

Author(s): Divya Chauhan*, Sushil Kumar, Syed Riaz Hashim, Vinit Raj

Journal Name: Current Computer-Aided Drug Design


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Abstract:

Aim and Objective: The main objective of the study was to develop the Quantitative Structure Activity Relationship (QSAR) and pharmacophoric model by using data obtained from HT-29 cells study for the scientific community to develop potent lead molecule.

Materials and Methods: Common pharmacophore model, atom-based 3D-QSAR, and molecular dynamic (MD) simulation were carried out via computational techniques by using 4Hchromene derivatives.

Results: The reliable common pharmacophoric hypothesis, DHH13 was generated and 3.95 survival values were also found. Furthermore, the statistically significant of 3D-QSAR model was developed where we have found the r2=0.52 by using Partial least squares (PLS) regression method. Phase predicted activity and Log GI50 were demonstrated the mainly important atomic position in the backbone structure of ligands in order to ascertain anticolon cancer activity. In addition, MD simulation was carried out between top rank lead with IL-6 target which provided and also defined the better binding conformational and complex stability into the active pocket of target throughout the MD simulation.

Conclusion: The final outcome from this design approach shows that the pharmacophoric model and 3D-QSAR might be helpful in the medicinal chemistry field for the researcher to develop the potential anticolon cancer compounds.

Keywords: 4H-Chromene, IL-6, Colorectal Cancer, Pharmacophore, 3D-QSAR model, and Molecular dynamic simulation.

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(E-pub Ahead of Print)
DOI: 10.2174/1573409916666200525150410
Price: $95

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