Quantitative Structure-Activity Relationship of Fungicide 1,2,4-Thiadiazolin Derivatives Using the AM1 Method
Dichy Nuryadin Zain*, Saeful Amin, Indra

Prodi Farmasi, Sekolah Tinggi Ilmu Kesehatan Bakti Tunas Husada Tasikmalaya, Jalan Cilolohan No.36
*dichynuryadinzain24[at]gmail.com

Abstract

An analysis of the quantitative structure activity relationship (QSAR) of fungicides from 1,2,4-Thiadiazolin derivatives has been carried out based on the calculation of the physicochemical properties of the compound. The physicochemical properties were compiled from the results of calculations using the semi empirical AM1 molecular modelling method, while the compound activity was expressed as a logarithmic value of 50% effective concentration (pEC50) and was secondary data obtained from the literature. Analysis of the relationship between fungicidal activity and physicochemical properties was carried out based on the multilinear regression relationship (Multiple Linear Regression) and run with the SPSS program. The results of the QSAR analysis provide the best relationship model as follows:

pEC50 = -0,34350 + 1,45924 (ELUMO) - 0,74026 (EHOMO) + 0,00043 (Etot) + 0,00045 (Ee) - 0,00422 (Hf) + 0,01608 (&#956-) - 3,28944 (LogP) + 2,68404 (ClogP) + 0,15687 (MR)
R=0,89081- R2=0,79354- Fhitung/Ftabel=1,209226- PRESS=0,600179

Keywords: QSAR, Fungicide, Thiadiazoline, pEC50

Topic: Health, Medical, Pharmacy and Technology