A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives

Abel Kolawole Oyebamiji

A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives

Abel Kolawole Oyebamiji * §

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Ladoke Akintola University of Technology

A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives

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Abstract

Pyrazole derivatives have been described as a group of compounds with various biological activities including anticancer effect. Therefore, a set of twenty Pyrazole based compounds which had been previously shown to be active against human colon cancer cell (HT29) are use in the study. These compounds were optimized using Density Functional Theory (DFT) for the calculations of molecular descriptors that related the bioactivity of these compounds to their structures. The developed quantitative structure activity relation (QSAR) was validated, and it showed the reliability and acceptability of the model. The in silico simulations were carried out on the twenty Pyrazole based compounds with colon cancer cell line, HT29 (PDB ID: 2N8A) using Autodock vina software. The docked complexes were validated and enumerated based on the AutoDock Scoring function to pick out the best inhibitors based on docked Energy. The analysis of the ligand-receptor complexes showed that H-bonds played a prominent role in the binding and posed stability of the ligand in the ligandreceptor complexes. The binding free energy, ΔG calculated ranged from -6.10 kcal/mol -8.20 Kcal/mol.

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Funding

No external funding was declared for this work.

Conflict of Interest

The authors declare no conflict of interest.

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No ethics committee approval was required for this article type.

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How to Cite This Article

Abel Kolawole Oyebamiji. 2018. "A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives". Global Journal of Medical Research - B: Pharma, Drug Discovery, Toxicology & Medicine GJMR-B Volume 18 (GJMR Volume 18 Issue B2).

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GJMR Volume 18 Issue B2

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Journal Specifications

Crossref Journal DOI 10.17406/gjmr

Print ISSN 0975-5888

e-ISSN 2249-4618

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Classification

GJMR-B Classification NLMC Code: QV 4

Submission ReceivedDecember 6, 2017
Peer Review Double Blind
Handling Editor
Accepted December 31, 2017
Published January 15, 2018

Version of record

v1.2

Issue date

June 2, 2018

Language

English

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Article Matrices

Total Score: 143

Country: Nigeria

Subject: Global Journal of Medical Research

Authors: Banjo Semire, Abel Kolawole Oyebamiji, Oyeladun Rhoda Oyewole (PhD/Dr. count: 0)

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