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All Journal KOVALEN: Jurnal Riset Kimia Eksakta : Berkala Ilmiah Bidang MIPA
El, Rahma
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Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

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Molecular Docking Senyawa Aktif Ekstrak Daun Melinjo (Gnetum gnemon) dalam Penghambatan Enzim Histidin Dekarboksilase: Molecular Docking of Active Compounds in Melinjo Leaf Extract (Gnetum gnemon) in Inhibiting the Histidine Decaboxylase Enzyme Gazpersz, Nelspon; El, Rahma; Baharudin, Muhammad Daswar Ardian; Bastio, Zulaika Izmatul Hawa; Ipaenin, Agnisia Indasari; Sohilait, Mario R.
KOVALEN: Jurnal Riset Kimia Vol. 10 No. 1 (2024): April Edition
Publisher : Chemistry Department, Mathematics and Natural Science Faculty, Tadulako University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22487/kovalen.2024.v10.i1.16603

Abstract

Histamine in fish is formed due to histidine decarboxylase which occurs due to decay by bacteria. In the Maluku community, melinjo leaves (Gnetum gnemon) are used as boiled water in processing rotten fish so that the decay process is inhibited. The compound content of melinjo leaves is tethered to the macromolecule decarboxylase PDB ID (4E1O). Test ligands, seven components of melinjo leaves were optimized using Gaussian. Ligands were bound to the receptor with AutoDock-Vina in grid box size and evaluated with Discovery Studio. The tethering results showed no ligand with affinity exceeding the standard ligand. However, three test ligands were close to the standard such as, dehydrovomifoliol affinity -6.7 kcal/mol, inhibition constant 1.2269 x 10-5. P-cumaric acid and gnetumal affinity -6.1 kcal/mol, inhibition constant 3.3778 x 10-5. Amino acid residue interactions showed hydrogen and hydrophobic bonding. The results of the binding affinity of the test ligand have not been able to be equivalent to the affinity of the standard ligand. However, the dehydrovomifoliol ligand is close to the affinity of the standard with a value of -6.7 kcal/mol and an RMSD of 2 Ã…. Thus, dehydrovomifoliol compounds from melinjo leaves show antihistamine effects as histidine decarboxylase inhibitors with promising potential.
The Potential of Active Compounds from Melinjo Leaves (Gnetum gnemon) as an Antihistamine using Molecular Docking Approach for Acetylcholine Muscarinic M3 Receptor Inhibition Gaspersz, Nelson; Amos, Matthew Adi Honey; Male, Yusthinus T.; Baharudin, Muh. Daswar A.; Leuwol, Dean Y.E.; El, Rahma; Pattiasina, Priska M.; Sohilait, Mario R.; Herland Satriawan
EKSAKTA: Berkala Ilmiah Bidang MIPA Vol. 24 No. 04 (2023): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)
Publisher : Faculty of Mathematics and Natural Sciences (FMIPA), Universitas Negeri Padang, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24036/eksakta/vol23-iss04/460

Abstract

Melinjo leaves (Gnetum gnemon) have been used traditionally in Maluku to treat spoilage in the fish product. Melinjo leaves contain secondary metabolites with anti-inflammatory and antibacterial biological activities. It has been identified contain gnetumal, callyspinol, cassipuorol, (+)-dehydrovomifoliol, p-coumaric acid, ferulic acid, isovitexin, swersitin, isoswersitin, vicenin 2, swertiajaponin, isoswertiajaponin and ursolic acid. This research aims to predict the potential of the compounds in melinjo leaves as antihistamines by inhibiting the activity of the acetylcholine muscarinic M3 receptor. The research was carried out using an in silico study method using a molecular docking approach. Docking results showed that gnetumal, callyspinol, cassipuorol, (+)-dehydrovomifoliol, p-coumaric acid, ferulic acid, isovitexin, swersitin, isoswersitin, vicenin 2, swertiajaponin, isoswertiajaponin and ursolic acid for the muscarinic acetylcholine receptor M3 had a binding affinity value of -7.4, -8.0, 7.0, 7.0, -6.6, -6.6, -7.4, -5.7, -4.4, -3.7, -6.0, -4.9 and -4.7 kcal/mol, respectively.
Co-Authors Amos, Matthew Adi Honey Baharudin, Muh. Daswar A. Baharudin, Muhammad Daswar Ardian Bastio, Zulaika Izmatul Hawa Gaspersz, Nelson Gazpersz, Nelspon Herland Satriawan Ipaenin, Agnisia Indasari Leuwol, Dean Y.E. Pattiasina, Priska M. Sohilait, Mario R. Yusthinus T. Male