Analisis Penambatan dan Simulasi Dinamika Molekular Komplex Siklookgesinenase-2 dengan Beberapa Senyawa Turunan Kuinazolinon
Abstract: The aims of this
research is to observe the inhibition activity of sulfonamides or
sulfacetamides substituted of 3-Phenyl-2-styril-4(3H)-quinazolinones with
COX-2. The study of COX-2, binding inhibition and dynamics interaction was done
with in silico method by molecular docking with Auto Dock 4.0 and molecular
dynamics in 2 nanoseconds with Amber 11. Those compound could be divided into 3
groups, based on ΔG scores of docking result: very selective group (-10.92 to
-11.33 kcal/mol) compared to SC-558 (-10.90 kcal/mol); selective group compound
(-9.22 to -10.68 kcal/mol) compared to celecoxib (-10.63 kcal/mol); non
selective group, compound (-6.48 to -6.98 kcal/mol) compared to aspirin (-4.82
kcal/mol). Molecular dynamics simulation of 6COX complex with several
quinazolinon derivates showed number and stability of hydrogen bond.
Penulis: Arry Yanuar, Muhammad
Aditya Setiajid, Hayun
Kode Jurnal: jpfarmasidd140115
