Desain Senyawa Turunan Karbamat Sebagai Insektisida Baru Menggunakan Metoda In Silico
DOI:
https://doi.org/10.22373/ekw.v3i1.1527Abstract
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 μ) - (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. Key Word:QSAR, Insecticides carbamate, PM3.References
Istyastono EP dkk, 2003, Quantitative Structure-Activity
Relationship Analysis of Curcumin and Its Derivatives
as GST Inhibitors Based on Computational Chemistry
Calculation, Indonesian Journal of Chemistry, 2003, 3 (3),
-186
Sudarmo, S., 2007, Pestisida, Kanisius, Yogyakarta
Hassall, K., A., 1990, The Biochemistry and Uses of Pesticide,
Macmillan Press Ltd., Hongkong
Tahir, I, 2000, Hubungan Kuantitatif Struktur Elektronik-Aktivitas
Senyawa Turunan N,N-dimetil-2Bromo Fenil Etil Amina
Menggunakan metode Validasi Silang, Tesis S2 Pasca
Sarjana, Universitas Gadjah Mada, Yogyakarta
Armunanto R., 2004, Relation Of Electronic Structures With Their
Antimalarial Activities On Artemisinin Derivatives, Indo. J.
Chem., Gadjah Mada University, Yogyakarta
Naik, P. K., Sindhura, Singh, T. and Singh H., 2009, Quantitative
Structure – Activity Relationship (QSAR) for Insecticides
: Development of Predictive in Vivo Insecticide Activity
Models, Sar. Qsar. Environ. Res., Vol 20, No 5-6, hal 551566
Tahir, I, 2000, Hubungan Kuantitatif Struktur Elektronik-Aktivitas
Senyawa Turunan N,N-dimetil-2Bromo Fenil Etil Amina
Menggunakan metode Validasi Silang, Tesis S2 Pasca
Sarjana, Universitas Gadjah Mada, Yogyakarta
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