Imidazole derivatives as antiparasitic agents and use of molecular modeling to investigate the structure–activity relationship

Oluyomi Stephen Adeyemi, Abiodun Omokehinde Eseola, Winfried Plass, Olubunmi Atolani, Tatsuki Sugi, Yongmei Han, Gaber El saber Batiha, Kentaro Kato, Oluwakemi Josephine Awakan, Tomilola Debby Olaolu, Charles Obiora Nwonuma, Omokolade Alejolowo, Akinyomade Owolabi, Damilare Rotimi, Omowumi Titilola Kayode

    Research output: Contribution to journalArticlepeer-review

    19 Citations (Scopus)


    Toxoplasmosis is a common parasitic disease caused by Toxoplasma gondii. Limitations of available treatments motivate the search for better therapies for toxoplasmosis. In this study, we synthesized a series of new imidazole derivatives: bis-imidazoles (compounds 1–8), phenyl-substituted 1H-imidazoles (compounds 9–19), and thiopene-imidazoles (compounds 20–26). All these compounds were assessed for in vitro potential to restrict the growth of T. gondii. To explore the structure–activity relationships, molecular analyses and bioactivity prediction studies were performed using a standard molecular model. The in vitro results, in combination with the predictive model, revealed that the imidazole derivatives have excellent selectivity activity against T. gondii versus the host cells. Of the 26 compounds screened, five imidazole derivatives (compounds 10, 11, 18, 20, and 21) shared a specific structural moiety and exhibited significantly high selectivity (> 1176 to > 27,666) towards the parasite versus the host cells. These imidazole derivatives are potential candidates for further studies. We show evidence that supports the antiparasitic action of the imidazole derivatives. The findings are promising in that they reinforce the prospects of imidazole derivatives as alternative and effective antiparasitic therapy as well as providing evidence for a probable biological mechanism.

    Original languageEnglish
    Pages (from-to)1925-1941
    Number of pages17
    JournalParasitology Research
    Issue number6
    Publication statusPublished - 2020 Jun 1


    • Drug discovery
    • Infectious diseases
    • Medicinal biochemistry
    • Medicinal chemistry

    ASJC Scopus subject areas

    • Parasitology
    • veterinary(all)
    • Insect Science
    • Infectious Diseases


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