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Theoretical Studies on Azaindoles as Human Aurora B Kinase Inhibitors: Docking, Pharmacophore and ADMET Studies

Rajashekar Vadlakonda1, Raghunandan Nerella2, Sreenivas Enaganti3

  • 1Department of Pharmaceutical Chemistry, Vikas College of Pharmacy, Jangaon, Warangal, Telangana, India. mailme2rajashekar@gmail.com.

Interdisciplinary Sciences, Computational Life Sciences
|December 17, 2016
PubMed

Insights

Researchers identified compound B7 as a promising anticancer agent targeting human Aurora B kinase. This compound exhibits high binding affinity and favorable pharmacophoric features, suggesting potential for cancer therapy.

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Medicinal Chemistry

Background:

  • Aurora kinases are crucial regulators of cell division and mitotic progression.
  • Dysregulation of Aurora kinases is linked to genomic instability and tumorigenesis in various human cancers.
  • Targeting Aurora kinases offers a therapeutic strategy for controlling cell cycle and mitigating cancer risks.

Purpose of the Study:

  • To predict the anticancer potential of synthesized compounds (A1-A5, B1-B9) against human Aurora B kinase.
  • To identify lead compounds with high binding affinity and favorable pharmacophoric properties.
  • To evaluate the safety and efficacy of potential drug candidates through ADMET property prediction.

Main Methods:

  • Utilized a combination of docking, ligand-based, and structure-based pharmacophore modeling.
  • Synthesized and screened a library of novel compounds for Aurora B kinase inhibition.
  • Calculated ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties for safety assessment.

Main Results:

  • Compound B7 demonstrated the highest binding affinity with a score of 113.464 kcal/mol.
  • Compound B7 exhibited favorable pharmacophoric features in both ligand- and structure-based models.
  • ADMET properties were calculated to assess the potential safety and efficacy of the compounds.

Conclusions:

  • Compound B7 is identified as a potential lead candidate for anticancer drug development targeting Aurora B kinase.
  • The study highlights the utility of integrated computational approaches in drug discovery.
  • Further in vivo and in vitro studies are warranted to validate the therapeutic potential of compound B7.
Keywords:
Aurora kinasesCancerCell cycleDockingGenomic stabilityPharmacophore

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