Open AccessQuantitative Structure Activity Relationship Analysis of 1,3,4-Thiadiazole Derivatives as Anti-Inflamatory using Parameterized Model 3 Method
Author(s) -
Ponco Iswanto,
Maylani Permata Saputri,
Vaulina Y.D. Eva,
Sari Paramita
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1494/1/012031
Subject(s) - quantitative structure–activity relationship , polarizability , homo/lumo , chemistry , computational chemistry , molecular descriptor , dipole , parameterized complexity , molar refractivity , stereochemistry , thermodynamics , mathematics , organic chemistry , molecule , physics , combinatorics
Quantitative Relationship Structure and Activity Relationship (QSAR) studies conducted on the anti-inflammatory activity of a series of 1,3,4-thiadiazole derivatives which aim to obtain an equation to predict the value of the anti-inflammatory activity of. As research material was experimental biological activity data of 28 1,3,4-thiadiazole derivatives which were divided into 25 fitting compounds and 3 test compounds. QSAR analysis was carried out based on multiple linear regression calculations of fitting compounds by plotting log BA as the dependent variable and the independent variable was the net charge of carbon and nitrogen atoms bound to the dressing group, dipole moment ( µ ), HOMO-LUMO, Log P, molecular weight, polarizability, hydration energy, and van der waals volume. The value of descriptors was obtained from calculations using the PM3 semi-empirical quantum mechanical method. The result of QSAR equation was: Log BA = 68.112 − 8.482 (qC1) + 14.764 (qC15) + 1.071 (Log P) − 0.018 (MW) − 0.484 (µ) − 4.427E-5 (Polarizability) − 0.561 (E. Hydration) + 7.843 (HOMO) − 1.489 (LUMO) n = 28, r = 0.861, SE = 0.170098, Fcalculate / Ftable = 2.02116, PRESS = 1.9665