Determination of the inhibition effect of hesperetin and its derivatives on Candida glabrata by molecular docking method

Vildan Enisoglu Atalay; Semse Asar

doi:10.62063/ecb-15

Authors

Vildan Enisoglu Atalay Uskudar University, Faculty of Engineering and Natural Sciences, Department of Molecular Biology and Genetics, 34662, Istanbul, Türkiye https://orcid.org/0000-0002-9830-9158
Semse Asar Uskudar University, Institute of Science and Technology, Department of Molecular Biology, 34662, Istanbul, Türkiye https://orcid.org/0009-0004-9172-3366

DOI:

https://doi.org/10.62063/ecb-15

Keywords:

Awp1, Candida glabrata, hesperetin, molecular docking

Abstract

In the study, it was aimed to develop new candidate inhibitor molecules by targeting the AWP1 protein structure of Candida glabrata organism. Hesperetin molecule was taken as a reference and different substituted groups were attached to the determined ends of the molecule to increase the inhibition potential on the protein structure. A total of 100 molecules were designed and after conformer distribution using the Molecular Mechanics/MMFF method for each designed molecule, the area, volume, weight, energy, E_HOMO, E_LUMO, polarizability, dipole moment, log P values of these molecules were calculated using the Semi Empirical/PM6 method. Molecular docking studies of the optimized molecules were carried out through the Autodock Vina program. After the docking studies, the interactions of the designed molecules with the active site amino acids of the protein structure were analyzed by BIOVIA Discovery Studio Client software in case of possible mutation. As a result of the analysis, five molecules with higher binding energies than other designed molecules and currently used antifungal drugs were recommended.

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