ANALISIS HUBUNGAN KUANTITATIF ANTARA STRUKTUR DAN AKTIVITAS INSEKTISIDA TURUNAN KARBAMAT MENGGUNAKAN METODE SEMIEMPIRIK PM3; QUANTITATIVE STRUCTURE AND INSECTICIDAL ACTIVITY RELATIONSHIP OF CARBAMATE DERIVATIVES USING SEMIEMPIRICAL PM3 METHOD

AGUS DWI ANANTO, Mudasir

2011 | Disertasi | PROGRAM STUDI S2 ILMU KIMIA

Linear equation of QSAR model of insecticidal activity of carbamate derivatives based on atomic charge and hydrofobic, electronic and steric descriptors has been investigated. The descriptors were calculated by semiempirical PM3 method and biological activities of the compound were taken from experiment. The relationship between descriptors and their biological activities was analyzed with multilinear regression analysis.The best linier equation resulted from that analysis is : Log 1/LD 50 = 12,651 + (2,467 qC2) + (2,832 qC4) - (14,089 qC6) - (0,24 qO7) + (0,293 ?) - (0,08 SA (grid)) +(0,041 V)+ (0,141 EH) - (0,303 log P) n = 39 ; r = 0,839 ; adjusted r2 = 0,612 ; SE = 0,355; Fhit/Ftable = 3,443 PRESS=5,188 Based on that model, a new carbamate derivative has been designed which show better predicted activity (log 1/LD50 = 9,79) while the old one (log 1/LD50 = 8,81). This new carbamate insecticide derivative can be synthesized laboratoriccally for the next prove.

Kata Kunci : QSAR, Insecticides carbamate, PM3