ANALISIS HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA) DAN MOLECULAR DOCKING SENYAWA TURUNAN ASAM SINAMAT SEBAGAI ANTIKANKER

Research has been conducted on quantitative structure-activity relationship analysis (HKSA) of 24 cinnamic acid derivative compounds to obtain design compounds with better predicted activity. This research has also designed the synthesis flow through retrosynthesis studies and observed the interaction between HKSA model compounds with P-388 cancer cell protein receptors using molecular docking analysis. The methods used are data set collection, geometry optimization with the best method, calculating descriptors, modeling validated HKSA equations, designing new compounds of cinnamic acid derivatives, performing molecular docking of designed compounds, evaluating Lipinski's rule, and analyzing ADMET properties. The HKSA equation obtained satisfies several statistical validation parameters. Amide compounds formed from coumaric acid and caffeic acid derivatives with the addition of a trifluoromethyl group on the benzene ring at one of the meta positions have a better design structure and higher predicted activity. Molecular docking results showed good hydrogen bonding interactions indicated by low energy so that the design compound can inhibit P-388 cancer cells.