QSAR DAN MOLECULAR DOCKING SENYAWA DERIVAT LUMIRACOXIB, INHIBITOR OKSIGENASI 2-AG PADA TERAPI INFLAMASI
Abstrak: Cyclooxygenase-2
(COX-2) is a molecular target that is widely studied and has a crucial role in
the last decade. The high contribution of COX-2 in inflammation and inhibiting
function of 2-AG oxygenation by COX-2 inhibitors in inflammatory, open a new
chapter dealing with the research on inhibition of COX-2. The purpose of this
study is to determine the physical-chemical properties that play an important
role in the activity of lumiracoxib derivates based QSAR equation and look from
the interaction of ligand-receptor through docking simulations. Statistical
analysis was calculated by multilinear regression analysis using SPSS
Statistics 17.0. Leave One Out cross validation, Pearson correlation, and the
relationship of IC50 experiments and IC50 predictions curve are used to obtain
QSAR equation with significantly statistic criteria. Molecular docking to study
ligand-receptor interactions, performed using MOE 2009.10. Hydrogen bonds with
amino acid residues on the receptor 4OTY include Ser A530 and Tyr A385 with the
best scoring value in compound 8 is -8.0976 and the receptor 3HS6 include Ser
A530, Tyr A385, Tyr A355 with the best scoring value in compound 1 is -6.34934.
QSAR models show the best QSAR equation: Log (1/IC50) = -92.2384 + 0.5327
AM1_dipole + (-0.00049) AM1_E + 13.3123 log S + 35.7654 mr + (-0.5770 VSA).
KATA KUNCI: anti-inflammatory.,
Lumiracoxib., docking., QSAR., 2-AG
Penulis: Nursalam Hamzah, Haeria,
Nurul Muhlisa Mus
Kode Jurnal: jpfarmasidd150652
