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All Journal Jurnal farmasi UIN Alauddin Makassar
Nursalam Hamzah
Jurusan Farmasi, Fakultas Ilmu Kesehatan, Universitas Islam Negeri Alauddin Makassar
Biochemistry, Genetics & Molecular Biology Health Professions Immunology & microbiology Medicine & Pharmacology Public Health

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STUDI FARMAKOFOR DAN DOCKING MOLEKUL RESEPTOR σ2 SEBAGAI TARGET PENGOBATAN KANKER PAYUDARA Nursalam Hamzah; Haeria Haeria; Kamsia Dg Paewa
Jurnal Farmasi UIN Alauddin Makassar Vol 3 No 1 (2015): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v3i1.2175

Abstract

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.
QSAR DAN MOLECULAR DOCKING SENYAWA DERIVAT LUMIRACOXIB, INHIBITOR OKSIGENASI 2-AG PADA TERAPI INFLAMASI Nursalam Hamzah; Haeria Haeria; Nurul Muhlisa Mus
Jurnal Farmasi UIN Alauddin Makassar Vol 3 No 2 (2015): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v3i2.2202

Abstract

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).
Co-Authors Haeria Haeria Kamsia Dg Paewa Nurul Muhlisa Mus