Antibacterial potential of N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2--amine: Experimental and theoretical investigations

Recently, a lot of interest has been attributed to the Schiff base compound because of its wide range of biological activities which include: antibacterial, antifungal, antima larial, including; antiproliferative, antiviral, and antipyretic. In this research work, N-(2-furylmethylidene)-1, 3, 4-thiadiazole-2-amine gotten from o-phenyl-enediamine and 5-methoxysalicaldehyde was produced and characterized using UV-Visible, FT-IR, H-1 NMR, C-13 NMR, and GC-MS along with molecular modeling using density functional theory (DFT) and molecular docking approach. The results obtained indicated that the Schiff base exhibited antimicrobial action against all the tested microbes except Candidaalbicans isolate, which exhibited zero diameter zone of inhibition. The theoretical in-vestigations of the synthesized compounds were computed applying density functional theory at the B3LYP/ 6-31++G (d, p) level of theory and in silico molecular docking simulation. In comparing binding affinity energies and binding poses of the studied compound and the standard drug (ampicillin), the deduction that the molecular docking analysis results are in good agreement with in vitro analysis of the synthesized compounds can be made.

Automated summary

In this study, a Schiff base compound was synthesized and characterized, showing antimicrobial activity. The theoretical calculations and experimental results were found to be consistent.