Quantum Calculation, Docking, ADMET and Molecular Dynamics of Ketal and Non-ketal Forms of D-glucofuranose Against Bacteria, Black & White Fungus, and Triple-Negative Breast Cancer

Abstract

D-glucofuranose has potent bioactivity against numerous diseases and pathogens, such as bacteria, fungi, viruses, and cancer. Normally, the ketal form of D-glucofuranose is converted into the non-ketal form by drug metabolism in the human body; as a result, both the ketal and non-ketal forms of D-glucofuranose are considered. To make a comparative biological activity study of ketal and non-ketal species of nine derivatives of D-glucofuranose, two bacteria, black fungus, white fungus, and triple-negative breast cancer, were selected. Firstly, the PASS prediction data from the online PASS tool indicated the probability of pathogenic efficacy through the Pa and Pi parameters. Secondly, the computational studies, such as molecular docking, molecular dynamic, ADMET, drug-likeness, pharmacokinetic, aquatic, and non-aquatic features, were calculated with three FDA-approved drugs, including azithromycin, nystatin, and cyclophosphamide. A comparative study of computational data has been performed where the ketal forms of D-glucofuranose derivatives were found highly biologically active with the satisfaction of the pharmacokinetic parameters, ADMET parameters, and Lipinski rule.