The Synthesis of Molecular Docking Studies, In Vitro Antimicrobial and Antifungal Activities of Novel Dipeptide Derivatives Based on N-(2-(2-Hydrazinyl-2-oxoethylamino)-2-oxoethyl)-nicotinamide.

A series of linear dipeptide derivatives (-) were prepared and evaluated as antimicrobial agents via the synthesis of -(2-(2-hydrazinyl-2-oxoethylamino)-2-oxoethyl) nicotinamide (). Compound was reacted with 4-chlorobenzaldehyde or 4-hydroxybenzaldehyde, to give the hydrazones and , respectively. On the other hand, Compound was coupled with phenylisocyanate or methylisothiocyanate to give Compounds and , respectively. The latter compounds ( and ) were coupled with chloroacetic acid to give oxazolidine () and thiazolidine (), respectively. The newly synthesized dipeptide compounds were confirmed by means of their spectral data. The antimicrobial activity of the newly synthesized compounds - was evaluated by agar well diffusion, and they showed good activity. Compounds , , and gave the most promising activity in this study. Most of the tested compounds possessed MIC values ranging from 50 to 500 µg/mL. Furthermore, docking studies were carried out on enoyl reductase from and cytochrome P450 14 α-sterol demethylase (Cyp51) from active sites. The MolDock scores of the seven tested compounds ranged between -117 and -171 and between -107 and -179, respectively.