Abstract：
A new series of isatin-Schiff base linked 1,2,3-triazole hybrids has been synthesized using CuAAC approach from (E)-3-(phenylimino)-1-(prop-2-yn-1-yl)indolin-2-one derivatives in high yield (73-91 %). These synthesized derivatives were characterized using FT-IR, 1H NMR, 13C NMR, 2D-NMR and HRMS spectral techniques. The in vitro antimicrobial activity assay demonstrated that most of the tested hybrids exhibited promising activity. Compound 5 j displayed significant antibacterial efficacy against P. aeruginosa and B. subtilis with MIC value of 0.0062 μmol/mL. While, 5 j also showed better antifungal potency against A. niger with MIC value of 0.0123 μmol/mL. The docking studies of most promising compounds were performed with the well-known antibacterial and antifungal targets i. e. 1KZ1, 5TZ1. Molecular modelling investigations demonstrated that hybrids 5 h and 5 l exhibited good interactions with 1KZN and 5TZ1, with binding energies of -9.6 and -11.0 kcal/mol, respectively. Further, molecular dynamics studies of the compounds showing promising binding interactions were also carried out to study the stability of complexes of these hybrids with both the targets.
摘要：
已使用CuAAC方法从（E）-3-（苯基亚氨基）-1-（丙-2-炔-1-基）吲哚啉-2-酮衍生物中合成了一系列新的Isatin-Schiff碱连接的1,2,3-三唑杂化物。高收率（73-91％）。用FT-IR对合成的衍生物进行了表征,1HNMR,13CNMR,2D-NMR和HRMS光谱技术。体外抗微生物活性测定表明，大多数测试的杂种都表现出有希望的活性。化合物5j对铜绿假单胞菌和枯草芽孢杆菌表现出良好的显著抗菌功效,MIC值为0.0062μmol/mL。同时,5j对黑曲霉显示出更好的抗真菌效力，MIC值为0.0123μmol/mL。大多数有希望的化合物的对接研究也与众所周知的抗菌和抗真菌靶标即1KZ1、5TZ1进行。分子建模研究表明，杂种5h和5l与1KZN和5TZ1表现出良好的相互作用，结合能为-9.6和-11.0kcal/mol，分别。Further,还对显示有希望的结合相互作用的化合物进行了分子动力学研究，以研究这些杂种与两个靶标的复合物的稳定性。
