Please use this identifier to cite or link to this item:
|Title:||2D, 3D and Hybrid QSAR studies of nostoclide analogues as inhibitors of the photosystem II|
|Author:||de Carvalho, Pedro O. M.|
Ferreira, Marcia M. C.
|Abstract:||Synthetic herbicides are widely used for weed control in crops. Continuous application of chemicals induces the adaptation of weeds, leading to the development of resistance. Therefore, research for novel synthetic herbicides plays an important role in crop protection and food production. Within this context, it is important to understand the relationship between the structures of a set of compounds endowed with herbicide activity and their biological response. In this work, a quantitative structure-activity relationship (QSAR) study of 34 nostoclide analogues was carried out in order to analyze their ability to inhibit the photosystem-II. Compounds were optimized using the DFT/B3LYP/Def2-TZVPP method. 2D and 3D (Lennard-Jones and electrostatic potential energies) molecular descriptors were calculated at the same theory level. QSAR models showed major importance of electrostatic ligand-acceptor interactions and indicated the presence of aromatic interaction in the benzyl group. A photoelectron transfer via hydrogen-bond was proposed to occur between His215 residue and the carbonyl group|
|Editor:||Sociedade Brasileira de Química|
|Appears in Collections:||IQ - Artigos e Outros Documentos|
Files in This Item:
|S0103-50532019000200265.pdf||2.05 MB||Adobe PDF||View/Open|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.