Domination numbers of anti-fungal drugs are computed for the prediction of absorption, distribution, metabolism, excretion, and toxicity properties associated with the drugs used to treat the fungal disease. A quantitative structure property relationship analysis using cubic regression between these domination numbers and properties has been investigated. The findings show that the computed domination numbers exhibit a strong correlation for ADMET properties namely, water solubility, caco-2 permeability, fraction unbound, BBB permeability, acute toxicity, and total clearance.

Abstract

The chemical structure of a drug is considered as a chemical graph G=V,E, where the vertex set V is the set of atoms and the edge set E is the set of bonds between the atoms. Fungi-related diseases are becoming a more serious medical problem as a result of changes in the worldwide environment. In this article, the QSPR analysis is performed to predict the ADMET properties of the drugs used to treat fungal infections such as mucormycosis, blastomycosis, invasive candidiasis, talaromycosis, cryptococcus, neoformans, and so forth. The antifungal drugs posaconazole, isavuconazole, and amphotericin B and its analogs are considered to carry out the QSPR analysis. The domination numbers of these drugs are determined to correlate with their ADMET properties through cubic regression and the analysis suggests a high association between the domination numbers of drugs and their ADMET properties. The ADMET properties of the analog structures of the drug amphotericin B are also predicted in this QSPR analysis.