QUANTITATIVE STRUCTURE AND ACTIVITY RELATIONSHIP ANALYSIS OF 1,2,4-THIADIAZOLINE FUNGICIDES BASED ON MOLECULAR STRUCTURE CALCULATED BY AM1 METHOD

Mudasir Mudasir (Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta)
Iqmal Tahir (Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta)
Ida Puji Astuti Maryono Putri (Austrian-Indonesian Centre for Computational Chemistry, Universitas Gadjah Mada, Yogyakarta 55281)

Indonesian Journal of Chemistry
Vol 3, No 1 (2003)

Quantitative structure-Activity relationship (QSAR) analysis of fungicides having 1,2,4-thiadiazoline structure based on theoretical molecular properties have been done. Calculation of the properties was conducted by semiempirical method AM1 and the activity of the compounds was taken from literature. Relationship analysis between fungicides activity (pEC50) and molecular properties was done using SPSS program. The QSAR analysis gave the best model as follows: pEC50 = 3.842 + (1.807x10-4) ET + (5.841x10-3) Eb - (5.689x10-2) DHf  -0.770 log P + 1.144 a - 0.671 m + 9.568 GLOB - (5.54x10-2) MR. n=19   r=0.917   SE=0.216   Fcal/Ftable=2.459   PRESS=0.469. The best model obtained was then used to design and predict the fungicides activity of new compounds derived from 1,2,4-thiadiazoline.