Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2024 Jun 6:18:11779322241247635.
doi: 10.1177/11779322241247635. eCollection 2024.

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

Kamaraj Karthick  1 , Kamaraj Abishek  2 , Ebenezer Angel Jemima  3
Affiliations

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

Kamaraj Karthick et al. Bioinform Biol Insights. .

Abstract

Kinase enzymes play an important role in cellular proliferation, and inhibition of their activity is a major goal of cancer therapy. Protein kinase inhibitors as benzimidazole derivatives can be applied for prevention or treatment of cancers through inhibition of cell proliferation. To evaluate their protein kinase inhibitory effects, as well as the in silico study for active benzimidazole derivatives. Benzimidazole derivatives has presented significant therapeutic potential against several disorders and known to have numerous biological activities (such as antibacterial, antiviral and anti-inflammatory). Benzimidazole derivatives have shown significant potential in the reduction of viral load as well as in enhancing immunity. To forecast absorption, distribution, metabolism, excretion and toxicity, simply known as ADMET and the Lipinski rule of five parameters of the examined substances, the admetSAR and Swiss ADME were used. The ADMET predictions revealed that the compounds had good and safe pharmacokinetic features, making them acceptable for further development as therapeutic candidates in clinical trials. This study primarily focused on blocking 2 key targets of kinase proteins (CDK4/CycD1 and Aurora B). 2-Phenylbenzimidazole has shown the greatest inhibitory potential (with a binding energy of -8.2 kcal/mol) against protein kinase inhibitors. This study results would pave the potential lead medication for anticancer therapeutic strategies.

Keywords: Benzimidazole derivatives; in silico study; protein kinase and molecular docking.

PubMed Disclaimer

Conflict of interest statement

The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article.

Figures

Figure 1.
Figure 1.
(A) 3D structure of protein. (B) Standard drug (abiraterone acetate).
Figure 2.
Figure 2.
Docking analysis of 1H-benzimidazole and fuberidazole with (2W96) targets of protein kinase inhibition.
Figure 3.
Figure 3.
Docking analysis of thiabendazole and 2-phenylbenzimidazole with (2W96) targets of protein kinase inhibition.
Figure 4.
Figure 4.
Docking analysis of albendazole and nocodazole with (2W96) targets of protein kinase inhibition.
Figure 5.
Figure 5.
Docking analysis of N-desmethyl-bendamustine and mebendazole with (2W96) targets of protein kinase inhibition.
Figure 6.
Figure 6.
Docking analysis of 1H-benzimidazole and fuberidazole with (4C2V) targets of protein kinase inhibition.
Figure 7.
Figure 7.
Docking analysis of thiabendazole and 2-phenylbenzimidazole with (4C2V) targets of protein kinase inhibition.
Figure 8.
Figure 8.
Docking analysis of albendazole and nocodazole with (4C2V) targets of protein kinase inhibition.
Figure 9.
Figure 9.
Docking analysis of N-desmethyl-bendamustine and mebendazole with (4C2V) targets of protein kinase inhibition.
See this image and copyright information in PMC

Similar articles

See all similar articles

Cited by

References

    1. Ali I, Lone MN, Aboul-Enein HY. Imidazoles as potential anticancer agents. Medchemcomm. 2017;8:1742-1773. doi:10.3390/molecules26144213 - DOI - PMC - PubMed
    1. Fu RG, Sun Y, Sheng WB, Liao DF. Designing multi-targeted agents: an emerging anticancer drug discovery paradigm. Eur J Med Chem. 2017;136:195-211. doi:10.1016/j.ejmech.2017.05.016 - DOI - PubMed
    1. Cao B, Bray F, Ilbawi A, Soerjomataram I. Effect on longevity of one-third reduction in premature mortality from non-communicable diseases by 2030: a global analysis of the sustainable development goal health target. Lancet Glob Health. 2018;6:e1288-e1296. doi:10.1016/S2214-109X(18)30411-X - DOI - PubMed
    1. Arbyn M, Weiderpass E, Bruni L, et al.. Estimates of incidence and mortality of cervical cancer in 2018: a worldwide analysis. Lancet Glob Health. 2020;8:e191-e203. doi:10.1016/S2214-109X(19)30482-6 - DOI - PMC - PubMed
    1. Soerjomataram I, Bray F. Planning for tomorrow: global cancer incidence and the role of prevention 2020–2070. Nat Rev Clin Oncol. 2021;18:663-672. doi:10.1016/s0140-6736(18)31992-5 - DOI - PubMed

LinkOut - more resources