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Issue 30, 2015
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Design, synthesis, biological evaluation and molecular docking of novel dabigatran derivatives as potential thrombin inhibitors

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Abstract

A series of dabigatran derivatives were designed and synthesized to discover effective thrombin inhibitors. All the target compounds were characterized by 1H NMR, 13C NMR and HRMS. These compounds were evaluated in vitro and showed potent anticoagulant activities against thrombin. Among these compounds, the ethyl group substitution at N-1 of benzimidazole exhibited better anticoagulant activity against thrombin. Especially, compound 10i showed an IC50 of 2.04 nM. Docking simulations demonstrated that compound 10i could bind tightly with the crystal structure of the thrombin active site. Based on the results obtained, compound 10i may act as a candidate compound for further development of direct thrombin inhibitors.

Graphical abstract: Design, synthesis, biological evaluation and molecular docking of novel dabigatran derivatives as potential thrombin inhibitors

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Publication details

The article was received on 30 Jan 2015, accepted on 26 Feb 2015 and first published on 26 Feb 2015


Article type: Paper
DOI: 10.1039/C5RA01828E
RSC Adv., 2015,5, 23737-23748

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    Design, synthesis, biological evaluation and molecular docking of novel dabigatran derivatives as potential thrombin inhibitors

    C. Li, M. Dong, Y. Ren and L. Li, RSC Adv., 2015, 5, 23737
    DOI: 10.1039/C5RA01828E

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