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Molecular docking study of the anticandida activity some schiff bases and their complexes

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Abstract

The research study entails the molecular docking study of some recently designed Schiff base complexes and their ligands (Schiff base) on two receptors, a crystal structure of Candida albicans Mep2 (5AF1) and a thiamin pyrophosphokinase from Candida albicans (2G9Z). These two receptors were used to investigate the inhibitory potentials of some Schiff bases on candida albicans when coupled with a central metal atom. The docking results for 2G9Z the complex A3 had the best binding affinity of 21.473 kcal/mol, while for 5AF1 the complex A4 best inhibits the crystal structure with a binding affinity of 23.518 kcal/mol. Showing that in both case the activity of the ligands was improved when the Schiff bases were coupled with a Lewis acid (metal ion) as its central metal atom.

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Authors and Affiliations

  1. Department of Pre-Nd Sci. and Tech., School of General Studies, Kano State Polytechnic, Kano, Nigeria

    Umma Muhammed

  2. Department of Chemistry, Faculty of Science, Ahmadu Bello University, Zaria, Nigeria

    Adamu Uzairu & Suleiman O. Idris

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  1. Umma Muhammed
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  2. Adamu Uzairu
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  3. Suleiman O. Idris
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Correspondence to Umma Muhammed.

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Muhammed, U., Uzairu, A. & Idris, S.O. Molecular docking study of the anticandida activity some schiff bases and their complexes. Netw Model Anal Health Inform Bioinforma 9, 46 (2020). https://doi.org/10.1007/s13721-020-00253-8

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  • DOI: https://doi.org/10.1007/s13721-020-00253-8

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