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In Silico Study, Protein Kinase Inhibition and Molecular Docking Study of Benzimidazole Derivatives

Kamaraj Karthick1, Kamaraj Abishek2, Ebenezer Angel Jemima3

  • 1Department of Chemistry, Rajalakshmi Institute of Technology, Chennai, Tamil Nadu, India.

Bioinformatics and Biology Insights
|June 10, 2024
PubMed

Insights

Benzimidazole derivatives show promise as anticancer agents by inhibiting key kinase proteins like CDK4/CycD1 and Aurora B. In silico studies confirm their favorable pharmacokinetic properties for potential clinical development.

Area of Science:

  • Biochemistry
  • Medicinal Chemistry
  • Computational Biology

Background:

  • Kinase enzymes are crucial for cell proliferation and are key targets in cancer therapy.
  • Benzimidazole derivatives exhibit diverse biological activities, including anticancer potential.
  • Inhibiting specific kinases like CDK4/CycD1 and Aurora B is a strategy for cancer treatment.

Purpose of the Study:

  • To evaluate the protein kinase inhibitory effects of benzimidazole derivatives using in silico methods.
  • To assess the pharmacokinetic properties (ADMET) and drug-likeness of these compounds.
  • To identify potent benzimidazole derivatives as lead candidates for anticancer drug development.

Main Methods:

  • In silico screening of benzimidazole derivatives for kinase inhibition.
  • Utilized admetSAR and Swiss ADME for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) prediction.
  • Evaluated Lipinski's rule of five parameters for drug-likeness.

Main Results:

  • Benzimidazole derivatives demonstrated significant potential for inhibiting protein kinases.
  • 2-Phenylbenzimidazole exhibited the highest inhibitory potential with a binding energy of -8.2 kcal/mol.
  • ADMET predictions indicated favorable pharmacokinetic profiles, suggesting safety and efficacy.

Conclusions:

  • Benzimidazole derivatives are promising candidates for anticancer drug development.
  • The identified compounds possess good drug-like properties and favorable ADMET profiles.
  • Further clinical trials are warranted to explore their therapeutic potential against cancer.
Keywords:
Benzimidazole derivativesin silico studyprotein kinase and molecular docking

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