Insilico validation and comparison of antifungal competence and druglikeness of some natural xanthones – A step towards antimycotic therapeutics

Abstract

In the current work, the xanthones (from the plant source) that possess strong experimental evidences for their antifungal properties are chosen from the literatures and docking studies were employed with a fungal protein for computational validation to simplify the process of electing the top hits among a large set of naturally occurring substituted xanthones. The results indicate that computationally 86% of xanthones under study exhibits good binding affinity towards (B.E ≥ −7 kcal/mol) the target protein (GlcN-6-P). The current docking analysis established the Garcinone D (−10.25 kcal/mol: Garcinia Mangostana), Caledol (−10.14 kcal/mol: Calophyllum Caledonicum), Jacareubin (−9.82 kcal/mol: Calophyllum Brasiliensis), γ-mangostin (−9.79 kcal/mol: Garcinia Mangostana) and 2-deprenylrheedia xanthone (−9.64 kcal/mol: Hypericum Roperanum) as good inhibitors of GlcN-6-P among a large set of natural xanthones. And also, most of xanthones have greater binding ability than the compared antifungal drugs. The effect of substituents on binding energy have also been investigated. A detailed analysis of drug likeness for 50 xanthones were also performed and found that most of the xanthone derivatives falls under the category of drug templates.