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Natural Isatin Derivatives Against Black Fungus: In Silico Studies

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Abstract

During this coronavirus pandemic, when a lot of people are already severely afflicted with SARS-CoV-19, the dispersion of black fungus is making it worse, especially in the Indian subcontinent. Considering this situation, the idea for an in silico study to identify the potential inhibitor against black fungal infection is envisioned and computational analysis has been conducted with isatin derivatives that exhibit considerable antifungal activity. Through this in silico study, several pharmacokinetics properties like absorption, distribution, metabolism, excretion, and toxicity (ADMET) are estimated for various derivatives. Lipinski rules have been used to observe the drug likeliness property, and to study the electronic properties of the molecules, quantum mechanism was analyzed using the density functional theory (DFT). After applying molecular docking of the isatin derivatives with sterol 14-alpha demethylase enzyme of black fungus, a far higher docking affinity score has been observed for the isatin sulfonamide-34 (derivative 1) than the standard fluconazole. Lastly, molecular dynamic (MD) simulation has been performed for 100 ns to examine the stability of the proposed drug complex by estimating Root Mean Square Deviation (RMSD), Radius of gyration (Rg), Solvent accessible surface area (SASA), Root Mean Square Fluctuation (RMSF), as well as hydrogen bond. Listed ligands have precisely satisfied every pharmacokinetics requirement for a qualified drug candidate and they are non-toxic, non-carcinogenic, and have high stability. This natural molecule known as isatin derivative 1 has shown the potential of being a drug for fungal treatment. However, the impact of the chemicals on living cells requires more investigation and research.

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Authors and Affiliations

  1. Department of Biomedical Engineering, Islamic University, Kushtia, 7003, Bangladesh

    Md. Saddam Hossain, Md. Parvez Khandocar & Md. Yeakub Ali

  2. Department of Pharmacy, Islamic University, Kushtia, 7003, Bangladesh

    Md. Anisur Rahman & Mahajabin Snigdha

  3. Department of Industrial and Production Engineering, Dhaka University of Engineering and Technology, Gazipur, 1707, Bangladesh

    Prithbey Raj Dey

  4. Department of Pharmacy, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh

    Muhammad Torequl Islam

  5. Biological Chemistry Department, Regional University of Cariri, Crato, CE, Brazil

    Henrique Douglas Melo Coutinho

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  1. Md. Saddam Hossain
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Hossain, M.S., Rahman, M.A., Dey, P.R. et al. Natural Isatin Derivatives Against Black Fungus: In Silico Studies. Curr Microbiol 81, 113 (2024). https://doi.org/10.1007/s00284-024-03621-z

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