Home Archive Vol.42, No.2, 2016 The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States

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

M.O. Amzoiu(1), Oana Mariana Cristea(2)

(1)University of Medicine and Pharmacy “Carol Davila” Bucharest, Romania, PhD student, (2)Department of Microbiology, University of Medicine and Pharmacy of Craiova, Romania

    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.
    Keywords: azole derivatives, fingerprint descriptors, correlation regression

DOI 10.12865/CHSJ.42.02.02 


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Volume 42 Issue 2 2016