A theoretical study of molecular reactivity in medicinal chemistry: Antioxidant properties of isoflavonoid Lupinalbin B in its active forms

Abstract

This study tackles some aspects of the isoflavonoid compounds with relevant antioxidative, antiosteoporotic, anticarcinogenic, and estrogenic properties. A theoretical study with the usage of the DFT/B3LYP has been carried for one of these species such as Lupinalbin B. This has highlighted structural and electronic features based in particular on the frontier MOs, molecular electrostatic potential and global reactivity descriptors. The in-silico predictions of the physicochemical properties and lipophilicity suggest that the molecule may act as a potential drug consistently with some requirement of the Lipinski's rule of five. In particular, the compound shows a moderate water solubility. Pharmacokinetic properties, drug-likeness, and medicinal chemistry friendliness indicate potential medicinal aspects. The toxicity test results demonstrate inactivity of Lupinalbin B molecule towards a large number of targets. The study focuses, also, on Lupinalbin B's active forms. The latter are useful for discussing the antioxidant mechanisms such as those of the known HAT, SET-PT, and SPLET models.