In Silico study of 1,3,4-Thiadiazole as Anti-inflammatory Compound
Maslikhatul Janah, Eva Vaulina Y.D., Ely Setiawan, Ponco Iswanto* *Corresponding author email : poncoiswanto@gmail.com
Chemistry Department, Faculty of Mathematics and Natural Sciences, Jenderal Soedirman University
Abstract
Quantitative Structure Activity Relationship study for anti-inflammatory compound 1,3,4-thiadiazole derivatives have conducted. Atomic net charge, partition co-efficient octanol/water (log P), polarizability, refractive index, surface area, mass, molar volume and dipole moment of semi empirical method AM1 was used as descriptors. This study aimed to get the best model equation as the basic for the in silico calculating of the compound. Hyperchem 7, SPSS and QSAR was used to calculate and analysis all molecular modeling process includes the formation of molecular structure geometry optimization and molecular descriptors calculations. Anti-inflammatory data activity from the literature was used as Biological Activity log (BA log). Linear regression analysis using activity as linear function and physical-chemistry properties as the variable showed the best model equation is: Log BA = - 3.359 - 0.174 LogP + 0.003Vol - 0.001Bm - 0.145ยต - 3.702qC3 - 0.317qC13 - 7.738qC14 n= 28 r = 0.931 r2 = 0.866 SE = 0.15938 Fhitung/Ftabel = 1 PRESS =0.908559
Keywords: QSAR, 1,3,4-thiadiazole, inflammation, Hyperchem 7
Topic: Others