Abstract

Abstract Background The development of novel anti-microbial drugs for multidrug-resistant (MDR) is a significant challenge. This study aimed to synthesize various derivatives of (Z)-4-(2-aminothiazol-5-yl)-N-benzohydrazide (DT01-DT10) that are effective against a wide variety of anti-bacterial and antifungal pathogens. Results The binding energy of the compounds ranged from − 9.0 to − 10.0 kcal/mol. Molecular simulations produced a major result in improving the representation of the real biological conditions with an average RMSD of 0.110 nm. The derivatives DT03, DT04, and DT06 showed overall good anti-microbial activity at lower concentrations of 1.8 µg/ml. Compound DT03 showed significant activity against Gram-positive, Gram-negative bacteria and fungal strains, with inhibition zone diameters of 17, 19 and 16 mm, respectively. Compound DT04 showed promising anti-bacterial effects against S.mutans and C.albicans , with inhibition zone diameters of 18 and 17 mm, and moderate activity against B. cereus . Compound DT06 showed enhanced activity against P.aeruginosa . Conclusion The derivative 4-(2-amino-1,3-thiazol-5-yl)-N′-(Z)-(2-nitrophenyl) methylidene benzohydrazide (DT06), which contained a nitro group displayed potent activity at 1.8 µg/ml with an IC 50 of 50.31 and a selectivity index of 61.33. Graphical abstract