This study presents synthesis of environmentally benign corrosion inhibitors, hydroxy acetophenone derivative namely, N'-(1-(2-hydroxyphenyl) ethylidene) acetohydrazide (ATOH), N'-(1-(2-hydroxyphenyl) ethylidene) benzohydrazide (BZOH), 2-(1-(2-hydroxyphenyl) ethylidene) hydrazine-1-carbothioamide (TSCOH) and N'-(1-(2-hydroxyphenyl) ethylidene) hydrazinecarbothiohydrazide (TCBOH) and full investigation of their protecting ability against corrosion of MS in 1 M HCl medium. A variety of electrochemical experimental techniques viz., electrochemical impedance spectroscopy, and potentiodynamic polarization coupled with different microscopic techniques viz., scanning electron microscopy, atomic force microscopy, and x-ray photoelectron spectroscopy were run to evaluate the corrosion resistive behaviour of inhibitors. The surface feature of mild steel was further analysed by measuring contact angle in different electrolytic solutions. Furthermore, these wet-chemical experimental outcomes are well complemented from results analysed from ab initio DFT study and MD simulation. Furthermore, the MD simulation outcomes helped in visualization of interaction and thereby adsorption of inhibitors on Fe (110) surface. (C) 2021 Elsevier B.V. All rights reserved.