DFT Studies and Quantum Chemical Calculations of Benzoyl Thiourea Derivatives Linked to Morpholine and Piperidine for the Evaluation of Antifungal Activity

Abstract

Background: Benzoyl thiourea derivatives linked to morpholine and piperidine have been reported to possess good antifungal activity. Objective: The aim of the study was to find the correlations between the quantum chemical calculations and the antifungal activity of the benzoyl thiourea derivatives linked to morpholine and piperidine. Methods: Optimization of six compounds BTP 1-3 and BTM 4-6 was carried out with DFT using B3LYP method utilizing 6-31G(d,p) basis set. The structural parameters of the compounds as molecular geometry, bond lengths, bond angles, atomic charges and HOMOLUMO energy gap have been investigated and compared with the reported experimental results. Results: A good correlation between the quantum chemical calculations and the antifungal activity of the benzoyl thiourea derivatives linked to morpholine and piperidine was found. Conclusion: The DFT study of benzoyl thiourea derivatives linked to morpholine and piperidine conducted with respect to their Quantum chemical parameters for evaluation of their antifungal activity showed good correlations between the antifungal activity and the quantum chemical parameters.