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<p>Fungal infections caused by <i>Candida albicans</i> pose a significant global health challenge due to their high morbidity, mortality, and the growing prevalence of drug resistance. The failure of existing antifungal agents against resistant strains underscores the urgent need for novel therapeutic alternatives. In response to this challenge, we have created an in-house library of biologically relevant nitrogenous heterocycles to screen against the resistant <i>C. albicans</i> dihydrofolate reductase (DHFR), with the aim of identifying potential antifungal leads. Using computational tools such as molecular docking and dynamics simulations, we identified two promising leads based on isoquinoline scaffold. The stability of these leads was further assessed using quantum chemical descriptor calculations. Screening results indicate that these isoquinoline-based compounds could serve as potential antifungal candidates, offering a foundation for the development of new therapies to combat resistant <i>C. albicans</i> infections. Further experimental studies, including animal model testing, are necessary to validate and confirm our findings.<!--Query ID="Q1" Text="Please confirm if the author names are presented accurately and in the correct sequence (given name, middle nameinitial, family name). Author 1 Given name: [Shiv Shankar] Last name [Gupta]. Also, kindly confirm the details in the metadata are correct." Resolved="yes"--></p> Graphical abstract <p></p>

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Chemoinformatics exploration of synthetically accessible N-heterocycles: uncovering new antifungal lead candidates

  • 期刊论文

  • 发表日期：

    2025年5月5日

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  • Shiv Shankar Gupta,
  • Veerbhan Kesarwani,
  • Ravi Shankar,
  • Upendra Sharma

摘要

Fungal infections caused by Candida albicans pose a significant global health challenge due to their high morbidity, mortality, and the growing prevalence of drug resistance. The failure of existing antifungal agents against resistant strains underscores the urgent need for novel therapeutic alternatives. In response to this challenge, we have created an in-house library of biologically relevant nitrogenous heterocycles to screen against the resistant C. albicans dihydrofolate reductase (DHFR), with the aim of identifying potential antifungal leads. Using computational tools such as molecular docking and dynamics simulations, we identified two promising leads based on isoquinoline scaffold. The stability of these leads was further assessed using quantum chemical descriptor calculations. Screening results indicate that these isoquinoline-based compounds could serve as potential antifungal candidates, offering a foundation for the development of new therapies to combat resistant C. albicans infections. Further experimental studies, including animal model testing, are necessary to validate and confirm our findings.

Graphical abstract