Coumarin-based combined computational study to design novel drugs against Candida albicans

Akhilesh Kumar Maurya; Nidhi Mishra

doi:10.1007/s12275-022-2279-5

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Coumarin-based combined computational study to design novel drugs against Candida albicans: Akhilesh Kumar Maurya , Nidhi Mishra; Journal of Microbiology 2022;60(12):1201-1207.
DOI: https://doi.org/10.1007/s12275-022-2279-5
Published online: November 10, 2022

Chemistry Laboratory, Department of Applied Sciences, Indian Institute of Information Technology, Allahabad, Prayagraj 211015, India

Corresponding author: Nidhi Mishra , Tel: +91-0532-292-2258,

Received: 16 June 2022 • Revised: 11 October 2022 • Accepted: 12 October 2022

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Abstract

Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital–acquired diseases, particularly in COVID-19 patients with impaired immune systems. Candida infections have increased in patients with acute respiratory distress syndrome. Coumarins are both naturally occurring and synthetically produced. In this study, the biological activity of 40 coumarin derivatives was used to create a three-dimensional quantitative structure activity relationship (3D-QSAR) model. The training and test minimum inhibitory concentration values of C. albicans active compounds were split, and a regression model based on statistical data was established. This model served as a foundation for the creation of coumarin derivative QSARs. This is a unique way to create new therapeutic compounds for various ailments. We constructed novel structural coumarin derivatives using the derived QSAR model, and the models were confirmed using molecular docking and molecular dynamics simulation.

Keywords: Candida albicans, COVID-19, Coumarin, QSAR modelling, docking, MD simulation

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Coumarin-based combined computational study to design novel drugs against Candida albicans

J. Microbiol. 2022;60(12):1201-1207. Published online November 10, 2022

DOI: https://doi.org/10.1007/s12275-022-2279-5

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