A newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to understand the stable conformer (1Z2E) of the structure and their interaction with the protein. The docking studies of the synthesized compound were carried out to determine the interaction with the receptor protein Dihydropteroate synthase protein (PDB ID: 3TZF) which showed very good interactions with various amino acid residues like HIS203, LEU194, LEU40, and so on. Molecular dynamic simulation of the title compound was made to understand the stability of the docked complex. The MM-GBSA calculations verify that the stable conformer (1Z2E) efficiently binds to selected protein to form a stable protein–ligand complex. The in-silico results revealed that in the future PTP can be used for further development, to treat the antibacterial infection.

一种新合成的化合物，3-苯基-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) 通过质谱和 FT-IR 以及理论量子化学计算对结构进行了详细分析。通过 DFT 优化结构的构象异构体，以了解结构的稳定构象异构体 (1Z2E) 及其与蛋白质的相互作用。对合成的化合物进行了对接研究，以确定与受体蛋白二氢蝶酸合酶蛋白（PDB ID：3TZF）的相互作用，该蛋白与 HIS203、LEU194、LEU40 等各种氨基酸残基显示出很好的相互作用。对标题化合物进行分子动力学模拟以了解对接复合物的稳定性。MM-GBSA 计算证实稳定的构象异构体 (1Z2E) 有效地结合选定的蛋白质以形成稳定的蛋白质-配体复合物。这in-silico结果表明，未来 PTP 可用于进一步开发，以治疗细菌感染。