Minimum Structural Requirements for Fungicidal Evaluation of N-Phenyl-O-phenylthionocarbamates against the Capsicum Phytophthora Blight (Phyophthora capsici) Based on the 3D-QSARs

• Published in: Bulletin of the Korean Chemical Society 2010, 31(11), , pp.3297-3300
• Main Authors: Soung, Min-Gyu, Jang, Seok-Chan, Sung, Nack-Do
• Format: Article
• Language: English
• Subjects: 화학
• ISSN: 0253-2964; 1229-5949
• DOI: 10.5012/bkcs.2010.31.11.3297

In this study, the 3D-QSARs (three-dimensional quantitative structure-activity relationships: CoMFA and CoMSIA)between structural changes of N-phenyl-O-phenylthionocarbamate analogues (1-30) and their fungicidal activities against the capsicum phytophthora (Phyophthora capsici) fungi were analyzed, then considered quantitatively in terms of minimum structural requirements for fungicidal evaluation. The statistical qualities (r2cv. = 0.510 and r2ncv. =0.948) of the optimal CoMFA 1 model are improved over the other models in the conditions of field combinations,and the two alignments. In the optimal CoMFA 1 model, relative contribution percentages of the CoMFA field were:steric field, 52.3%; electrostatic field, 37.8%; hydrophobic field, 9.9%. Results were similar for the CoMFA 2 model. Therefore, the steric field of the analogues had the highest contribution ratio for fungicidal activity. Specifically, with the contour map of steric fields, the fungicidal activity increased when bulky steric Y-substituents were introduced to the meta-position on the N-phenyl ring and small steric Y-subsituents were introduced to its para-position. KCI Citation Count: 0