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Computational Calculation of Nitrobenzene and Its Derivatives Maahury, Mirella Fonda; Amos, Matthew Adi Honey
Indonesian Journal of Chemical Research Vol 10 No 2 (2022): Edition for September 2022
Publisher : Jurusan Kimia, Fakultas Sains dan Teknologi, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598//ijcr.2022.10-mir

Abstract

Nitrobenzene is one of benzene derivatives. Nitrobenzene can be found naturally and also from the synthesis process. Nitrobenzene is used as a raw material to synthesize aniline, textile dyes, pesticides, and drugs. Nitrobenzene is a solvent in the paint industry. The computational calculation was performed for nitrobenzene and its derivatives. Nitrobenzene and its four nitrobenzene derivatives have been optimized using density functional theory/B3LYP functional. The basis set is 3-21G(d). The optimized structure from geometry optimization of the nitrobenzene and its derivatives are in one plane (planar). The parameter structure is changed when substituents change. The bond length increases, and the bond angle decreases when substituents are present.
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.