Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment

Document Type : Regular Article

Authors

1 Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria

2 Department of Biochemistry, Adekunle Ajasin University, Akungba-Akoko, Nigeria

3 Drosophila Laboratory, Department of Biochemistry, University of Ibadan, Oyo State, Nigeria

4 Department of Chemical sciences, Bamidele Olumilua University of Education, Science and Technology, Ikere,- Ekiti, Ekiti State, Nigeria

5 Department of Chemistry, Federal University of Biochemistry Technology, Akure, Nigeria

10.22036/pcr.2023.377616.2331

Abstract

Cancer is the second most lethal disease worldwide after cardiovascular disease. Discovering and developing new drugs and repurposing existing drugs to curb this disease have gathered interest from researchers globally. In this work, computer-aided approaches via density functional theory (DFT), molecular docking, and pharmacokinetics were adopted for the evaluation of anti-breast cancer activity of 2-({4-[(1H-Benzimidazol-2-yl)sulfanyl]phenyl}methylidene)hydrazine-1-carbothioamide and its modified derivatives. In the result, the BMHCd showed the lowest bang gap energy, highest enthalpy change, and highest Gibb’s free energy indicating the most reactive among the compounds. Also, molecular docking showed that all the compounds have stable interactions and higher binding energy, with BMHCf showing the highest (-8.469 kcal/mol). Furthermore, all the compounds satisfy the Lipinski rule of five and are therefore, good therapeutic candidates for the treatment of human cancer.

Graphical Abstract

Computational Investigation of Polo-like Kinase 1 (plk1): Inhibitive Potential of Benzimidazole-Carbonamide Derivatives for Cancer Treatment

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History

  • Receive Date: 01 May 2023
  • Revise Date: 10 August 2023
  • Accept Date: 19 August 2023

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