An azo molecule, 2,2-dimethyl-5-(m-tolyldiazenyl)-1,3-dioxane-4,6-dione (DTDD), was designed, synthesized and evaluated for its antibacterial potential. The structure of the DTDD was confirmed by ¹H-NMR, ¹³C-NMR, FT-IR and UV–Vis spectra. The molecular geometry and vibrational frequency calculations of the DTDD in the ground state were performed by the density functional theory (DFT) employing the B3LYP level with the 6-311G(d,p) basis set. ¹H-NMR and ¹³C-NMR chemical shifts were calculated by using the gauge independent atomic orbital (GIAO) method. Electronic property and HOMO–LUMO calculations were carried out by a time-dependent DFT (TD-DFT) approach. The calculated spectroscopic values for the DTDD were in very good agreement with experimental ones. Besides, in vitro antibacterial activity of the DTDD was studied against five different bacterial cultures. DTDD showed antibacterial activity with an MIC range of 62.5–500 µg/mL. The best antibacterial activity was found with 62.5 µg/mL against S. aureus. Additionally, molecular docking studies against β-ketoacyl-acyl carrier protein synthase III (KAS III) and lipoteichoic acid synthase (LtaS) were performed. According to the binding energy (− 7.67 kcal/mol) and full fitness score (− 2391.78), the ligand had a better orientation with LtaS. Druglikeness and ADME parameters were also calculated and the TPSA value was found to be 76.99 Å². The calculated values showed that DTDD had good oral drug candidate properties.

偶氮分子，2,2-二甲基-5-（米-tolyldiazenyl）-1,3-二恶烷-4,6-二酮（DTDD），被设计，合成并评价了它的抗菌潜力。DTDD的结构通过¹ H-NMR，¹³ C-NMR，FT-IR和UV-Vis光谱确定。DTDD在基态下的分子几何和振动频率计算是通过密度泛函理论（DFT），采用B3LYP能级为6-311G（d，p）为基础的。¹ H-NMR和¹³通过使用不依赖于轨距的原子轨道（GIAO）方法计算C-NMR化学位移。电子性能和HOMO-LUMO计算是通过与时间有关的DFT（TD-DFT）方法进行的。DTDD的计算光谱值与实验值非常吻合。此外，研究了DTDD对五种不同细菌培养物的体外抗菌活性。DTDD具有抗菌活性，MIC范围为62.5–500 µg / mL。发现对金黄色葡萄球菌的最佳抗菌活性为62.5 µg / mL。另外，进行了针对β-酮酰基-酰基载体蛋白合酶III（KAS III）和脂磷壁酸合酶（LtaS）的分子对接研究。根据结合能（− 7.67 kcal / mol）和完全适合度评分（− 2391.78），配体与LtaS的取向更好。还计算类药性和ADME参数和TPSA值被发现是76.99埃²。计算值表明DTDD具有良好的口服候选药物性能。