ANALISIS QSAR (QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP) UNTUK MENDESAIN SENYAWA ANTIMALARIA BARU DARI TURUNAN KALKON; QSAR (QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP) ANALYSIS FOR DESIGNING NEW ANTIMALARIAL COMPOUNDS FROM CHALCONE DERIVATIVES

Masitoh, Ria Armunanto

2015 | Skripsi | FMIPA

QSAR (Quantitative Structure-Activity Relationship) analysis has been done to design new antimalarial chalcone derivatives. This research is to obtain new chalcone derivatives that have better antimalarial activity in comparison with the old compounds which have been resistant against Plasmodium falciparum. For designing the new compounds, QSAR analysis was carried out to find the relationship between structural properties and antimalarial activity of the chalcone derivatives. The electronic and molecular properties of the chalcone structure were chosen as QSAR parameters. The parameters were obtained from calculating the chalcone derivative structures with semiempirical AM1 method. QSAR equation was obtained from fitting experiment data of the antimalarial activity using multiple linear regression (MLR) method. To design better antimalarial activity, the best QSAR equation has been chosen as follow: LogIC50 = 35,709 ? 94,210 × qC + 31,486 × qC1? + 10,006 × qC4? SD = 1,1679; PRESS = 7,6737; Fhitung Ftabel = 3,5012 Based on this equation, a new compound has been designed as (2E)-3-phenyl-1-[4- (2,2,2-trifluoromethyl)phenyl]prop-2-en-1-one with predicted IC50 of 1,14 ?M.

Kata Kunci : QSAR; antimalarial; chalcone; MLR; semiempiric; AM1.