Design, Synthesis, In Silico, DFT, Molecular docking and POM Studies for the Identification of the Pharmacophore Sites of paminoacetophenone Derivatives as antifungal activity

A new oxazole and thiazole derivatives were synthesized using p-amino acetophenone as the starting material. The initial step involved reacting urea with pamino acetophenone to yield the corresponding oxazole derivative 1, which was then reacted with two moles from salicylaldehyde to produce diamine 2. The di-imine compounds underwent cyclization first with mercaptoacetic acid to yield thiazoles 3 and subsequently with chloroacetyl chloride to generate β-lactam 4. Another method for producing thiazole involved two steps: first, thiosemicarbazide was reacted with pamino acetophenone to form Schiff base 5, which was then reacted with chloroacetic acid in the presence of sodium acetate to yield the desired thiazole 6. The novel compounds were characterized using 1HNMR, 13CNMR, FTIR, and C.H.N analysis. Molecular docking, density functional theory (DFT), and principal component analysis (POM) were used to ascertain the pharmacological site. Following the theoretical calculations that anticipated the antifungal activity of these compounds and their biological effectiveness as antifungals were evaluated on Trichophyton mentagrophyte,