QSAR Studies of Biological Activity with Phenylpropyl Aldehyde Thiosemicarbazone Compounds
Hui-Min Bi, Junping Hu, Fu-Ying You, Mengmeng Gao, Chunhua Dong · Asian Journal of Chemistry · 2014
We have selected 15 phenylpropyl aldehyde thiosemicarbazone compounds to study the structure-activity relationship.The theoretical parameters were calculated by HF method in 6-31g * level, The study finds that, there are certain relevance between the antibacterial activity of the compounds and the HOMO and LUMO.The mechanism may be that, the compounds receive electrons from the receptors when the compounds mixes with the receptors.Then we established mathematical correlation between the properties and bioactivity of these compounds.It could give some clues for further molecular designing to future workers.