The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States

摘要

ABSTRACT: Azoles are the main antifungal agents currently used in systemic therapy and local mycoses. The class of azole derivatives has been studied using fingerprint descriptors based on electronegativity of the occupied molecular orbitals (OMO) and unoccupied molecular orbitals (UMO). The Hansch equations that correlates partition coefficient with chemical structure allows us to identify the nature of the atoms involved in ligand (drug) – receptor interactions, as well as the nature of those interactions. The results indicate that in the most reactive molecular states, such as states HOMO and LUMO, the oxygen atoms are actually involved in the interaction of the ligand - receptor by the transfer of electrons from the biological receptor to the oxygen atoms.