STUDI HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA) DAN DOCKING MOLEKULER SENYAWA TURUNAN OXABICYCLOHEPTENE SULFONAMIDE (OBHS) SEBAGAI ANTAGONIS RESEPTOR ESTROGEN- α PADA TERAPI KANKER LEHER RAHIM (SERVIKS)
Abstrak: A research study of
quantitative structure-activity relationship (QSAR) and molecular docking of
Oxabicycloheptene Sulfonamide (OBHS) derivates as Estrogen Receptor α (ERα)
antagonist in Cervical Cancer treatment was performed. This study aims to find
similarities QSAR models of Oxabicycloheptene Sulfonamide derivates as ERα
antagonist and assess the interaction model of Oxabicycloheptene Sulfonamide
derivates towards the side of the ERα (pdb code: 1G50
and 3ERT) binding
(binding site). In
this research tested
against 9 Oxabicycloheptene
Sulfonamide derivate compounds. The first, drawing compounds and ab initio
optimization at the HyperChem program. Further test descriptor values,
statistical calculation method multilinier regression analysis, z-score
validation and Leave-One-Out validation method. Obtained from experiments
performed equation : log 1/IC50 = 5.2006 + (- 3.52E-06 AM1_Eele) + (4.46E-05
AM1_HF) + (0.5737 log S) + (0.8919 mr) + (-0.0392 vol), which n = 9, r2 =
0.9404, and q2 = 0.7388. In the process of molecular docking, ligand and
receptor preparation done first before to performing docking simulation.
Obtained results from docking to protein code 1G50 experiments which compound
13 showed better results with a docking score (S) -12.2016. Then, results from
docking to protein code 3ERT experiments which compound 12 showed better
results with a docking score (S) -10.3484.
KATA KUNCI: QSAR; molecular
docking; OBHS; estrogen receptor α; cervical cancer
Penulis: Nursalam Hamzah,
Afrisusnawati Rauf, Asyraful Anam
Kode Jurnal: jpfarmasidd140557
