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In silico molecular modelling studies and antibiofilm efficacy of shikonin against Candida albicans: mechanistic insight

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Abstract

In the recent past, the occurrence of fungal infections has increased drastically and candidiasis, caused prominently by Candida albicans, is foremost among them which has caused significant mortality and morbidity majorly in immune-compromised patients. Shikonin is a well-known natural naphthazarin derivative with promising antifungal efficacy, but it’s mechanism of action is still unclear. Keeping this in view, present work was designed to get a mechanistic insight of anti-candida efficacy of shikonin via in vitro experiments and in situ molecular modelling studies. The current exploratory study is based on research that uses both qualitative and quantitative techniques, including minimum inhibitory concentration, minimum biofilm inhibitory concentration, time kill assay, cell cycle analysis and apoptotic assays, static biofilm formation assays, microscopic biofilm assessment assays, ergosterol content estimation and molecular docking/simulation studies. The study revealed a notable effect of shikonin against Candida albicans, including retardation of biofilms. Shikonin, with its increasing concentration leads to candidal cell apoptosis and necrosis establishing its dose-dependent effect. Additionally, it exhibited fungicidal activity via a mechanism of action likely related to ergosterol complexation which was further corroborated by molecular docking and simulation studies.

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Data availability statement

The authors declare that [the/all other] data supporting the findings of this study are available within the article [and its supplementary information files].

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Acknowledgements

The authors are grateful to Department of Science and Technology (DST), Government of India for PURSE, CPEPA, FIST and RUSA schemes for strengthening infrastructure of Guru Nanak Dev University, Amritsar. Authors are also thankful to Department of Pharmaceutical Sciences and Department of Botanical and Environmental Sciences, Guru Nanak Dev University, Amritsar, India for providing the appropriate facilities to carry out the present work.

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The present work has not been funded.

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Authors and Affiliations

  1. Department of Pharmaceutical Sciences, Guru Nanak Dev University, Amritsar, 143005, India

    Kirandeep Kaur, Atamjit Singh & Neena Bedi

  2. Department of Botanical and Environmental Sciences, Guru Nanak Dev University, Amritsar, 143005, India

    Rajanbir Kaur, Harneetpal Kaur, Rajinder Kaur & Saroj Arora

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  1. Kirandeep Kaur
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  2. Atamjit Singh
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Contributions

KK: took part in designing the protocol for the paper, performed the research work, prepared the original draft of the paper and has taken part in revising it. AS, RK and HK: assisted in carrying out practical work and also being involved in compiling the results. NB, RJK and SA: contributed in designing protocol as well as in finalizing the article.

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Correspondence to Neena Bedi.

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Kaur, K., Singh, A., Kaur, R. et al. In silico molecular modelling studies and antibiofilm efficacy of shikonin against Candida albicans: mechanistic insight. Arch Microbiol 205, 93 (2023). https://doi.org/10.1007/s00203-023-03426-x

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