Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug

El Hassen Mokranı; Amine Abdelazız; Naamane Akakba; Soumıa Tenıou; Rym Gouta Demmak; Abderrahmane Benseguenı

doi:10.17776/csj.1063966

EN

Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug

Abstract

Cancer is a real public health problem that figures among the main causes of morbidity and mortality in the world. The Colchicine Binding Site (CBS) is an important pocket for potential tubulin polymerization destabilizers. Colchicine binding site inhibitors (CBSI) exhibit their biological effects by inhibiting tubulin assembly and suppressing microtubule formation. In order to identify new potent CBSI, molecular docking and drug likeness prediction were performed. In this context, a collection of 850 similar compounds to combretastatinA-4from PubChem database was docked into the CBS. Out of these, compounds S1 and S2 were found to have highest negative binding energy of -9.462 and -9.017 Kcal/mol respectively. Furthermore, these two compounds were predicted to have satisfying drug likeness properties, indicating that they might be promising lead compounds for further antitumor drug research.

Keywords

References

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Details

Primary Language

English

Subjects

Pharmacology and Pharmaceutical Sciences

Journal Section

Research Article

Authors

El Hassen Mokranı ^*
0000-0002-2725-2940
Algeria

Amine Abdelazız
0000-0002-4320-2927
Algeria

Naamane Akakba
0000-0003-0021-0334
Algeria

Soumıa Tenıou
0000-0003-3330-0045
Algeria

Rym Gouta Demmak
0000-0002-2793-5653
Algeria

Abderrahmane Benseguenı
0000-0003-3467-6749
Algeria

Publication Date

September 30, 2022

Submission Date

January 29, 2022

Acceptance Date

August 27, 2022

Published in Issue

Year 2022 Volume: 43 Number: 3

DOI

https://doi.org/10.17776/csj.1063966

IZ

https://izlik.org/JA34RS85FR

Cite

RIS / Bibtex

APA

Mokranı, E. H., Abdelazız, A., Akakba, N., Tenıou, S., Demmak, R. G., & Benseguenı, A. (2022). Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug. Cumhuriyet Science Journal, 43(3), 398-403. https://doi.org/10.17776/csj.1063966

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Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug

Öz

Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug

Abstract

Keywords

References

Details

Primary Language

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Journal Section

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Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

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