STUDI FARMAKOFOR DAN DOCKING MOLEKUL RESEPTOR σ2 SEBAGAI TARGET PENGOBATAN KANKER PAYUDARA
Abstrak: The σ2 receptor is an
important target for the development of molecules in oncology because of its
density (density) is ten-fold in proliferating tumor cells compared with tumor
cells silence/benign (quiescent tumor cells) and also because of the
observation that the σ2 receptor agonists are able to kill tumor cells through
the mechanism of apoptosis and non-apoptotic. The purpose of this study is the
Find features farmakofor compounds responsible for the activity and selectivity
of σ2 receptor agonist. The procedure begins with the determination of
farmakofor using MOE, 2009 to obtain the interaction between ligand and amino
acids. Then performed molecular docking. Molecular docking also use MOE 2009
using thousands of compounds in a database downloaded from zinc. Results
indicate amino acids that are important in the interaction with the ligand in
the protein code is Gln725 and Asn719 (polar amino acids), and Arg766 (basic
amino acids). The query farmakofor that play a role in the interaction of
ligand-receptor features a group of donor and proton acceptor (F1: Don &
Acc), group proton acceptor (F2: Acc), group proton donor (F3: Don) and the
aromatic group (F4: Aro). The compounds that have potential as σ2 agonist
activity based on the results of the virtual screening contained 10 compounds
with ΔG = -19.6319 kkal/mol, -20.9598 kkal/mol, -19.2058 kkal/mol, -17.4499
kkal/mol, -22.4364 kkal/mol, -18.0056 kkal/mol, -5.5653 kkal/mol,
-9.5687kkal/mol, and -9.8045 kkal/mol.
KATA KUNCI: The σ2 Receptor.,
MOE., Query Farmakofor., Docking Molecular
Penulis: Nursalam Hamzah,
Haeria Haeria, Kamsia Dg Paewa
Kode Jurnal: jpfarmasidd150647
