Study of Structure Activity Correlation of 7-O-Amide Hesperetine Derivative based on Descriptor Calculation by Using AM1 as Anti-Inflammatory Candidate
Authors: Akram La Kilo, Supriadi Masi, Deasy Natalia Botutihe, Jafar La Kilo, La Alio, Ahmad Kadir Kilo
This study aims to study the quantitative relationship between molecular structure and biological activity (QSAR) of the 7-O-amide hesperetine derivative compounds and to design new compounds which are more potential as anti-inflammatory. This research was theoretically exploratory by using computational chemical methods. The object of this research was 23 derivative compounds of 7-O-Amide Hesperetine with their anti-inflammatory biological activity (IC50) values. The research data were obtained from the results of quantum chemistry calculations assist with computational chemistry code and statistical analysis of multiple linear regressions. The QSAR equation obtained was log IC50 = -2581,151 + (3127,454 × qC2) + (1884,436 × qC3) + (-1581,855 × qC11) + (8181,049 × qC8) + (-2166,325 ×qC4), where n = 23, R2 = 0.679, SEE = 0.092, Fcount /Ftable = 7189, and PRESS = 0.144. The best QSAR model.