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

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

Abel Kolawole Oyebamiji

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Banjo Semire

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Oyeladun Rhoda Oyewole

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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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No external funding was declared for this work.

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The authors declare no conflict of interest.

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How to Cite This Article

Abel Kolawole Oyebamiji. 2018. \u201cA DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives\u201d. 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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Crossref Journal DOI 10.17406/gjmra

Print ISSN 0975-5888

e-ISSN 2249-4618

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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

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June 2, 2018

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Total Score: 103

Country: Nigeria

Subject: Global Journal of Medical Research - B: Pharma, Drug Discovery, Toxicology & Medicine

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

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