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

作者：Soung Min Gyu; Jang Seok Chan; Sung Nack Do^*

来源：Bulletin of the Korean Chemical Society, 2010, 31(11): 3297-3300.

DOI：10.5012/bkcs.2010.31.11.3297

• CoMFA model
• 3D-QSARs
• Fungicidal activity
• N-Phenyl-O-phenylthionocarbamates
• Phytophthora capsici

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 (r(cv)(2) = 0 510 and r(ncv)(2) = 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

• 出版日期2010-11-20