Herein, we report the density functional study of benzoyl thiourea derivatives linked to morpholine and piperidine to evaluate their antifungal activity. Overall six compounds BTP 1-3 and BTM 4-6 were optimized with DFT using the B3LYP method with 6-31G(d,p) basis set. The molecular geometry, bond lengths, bond angles, atomic charges and HOMO-LUMO energy gap have been investigated. The structural parameters have been compared with the reported experimental results and structure- antifungal activity relationship is explored in details. The calculated results from DFT were discussed using all Quantum chemical parameters of the compounds.
Introduction: Benzoyl thiourea derivatives linked with morpholine and piperidine were reported to have good antifungal activity.
Objective: To find the correlations between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine.
Method: Optimization was carried out with DFT using B3LYP method utilizing 6-31G(d,p) basis set.
Results: A good correlation between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked
with morpholine and piperidine was found.
Conclusion: The DFT study of benzoyl thiourea derivatives linked to morpholine and piperidine was evaluated for their antifungal activity and it showed good correlations of activity with the quantum chemical parameters.