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All Journal Indonesian Journal of Cancer Chemoprevention Jurnal Kimia Riset Al-Kimia Chimica et Natura Acta Walisongo Journal of Chemistry Pharmacy Reports Sewagati Jurnal Tumbuhan Obat Indonesia al Kimiya : Jurnal Ilmu Kimia dan Terapan
Fadlan, Arif
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Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Education Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Other

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Journal : Walisongo Journal of Chemistry

 1 
Molecular Docking of Acetylacetone-Based Oxindole Against Indoleamine 2,3-Dioxygenase: Study of Energy Minimization Josaphat, Frans; Fadlan, Arif
Walisongo Journal of Chemistry Vol 6, No 2 (2023): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v6i2.17638

Abstract

Molecular docking plays an essential role in drug discovery because it is more efficient and more affordable compared to traditional synthesis methods and biological assays. Molecular docking determines the conformation and affinity of non-covalent bonds between macromolecules (receptors) and small molecules (ligands) computationally. Energy minimization carried generally out by using the Merck Molecular Force Field 94 (MMFF94) force field produces ligands with the most stable conformation. MarvinSketch and Open Babel for energy minimization were utilized in this docking study of acetylacetone-based oxindole derivatives to 2,3-dioxygenase indoleamine macromolecules (IDO-1, PDB: 2D0T). The results showed that MarvinSketch provides better binding energy than energy minimization with Open Babel. Molecular docking indicated different interactions between 2D0T macromolecule residues with ligands that have been prepared using MarvinSketch, Open Babel, and without energy minimization.
Study of Synthesis of Ethyl-2-(4-Allyl-2-Methoxyphenoxy)Acetate in Polar Aprotic Solvents Fadlan, Arif; Masitoh, Heni; Niadisti, Bella Ratih Apsari; Khusnayaini, Intan Ali; Agustin, Lela; Roshuna, Jean Fitriani
Walisongo Journal of Chemistry Vol. 7 No. 2 (2024): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v7i2.23970

Abstract

Eugenol, a phenol-derived aromatic allylbenzene compound, exhibits a wide spectrum of biological activities (antifungal, antibacterial, antioxidant, analgesic, and antiseptic) and is an active ingredient in various hygiene products. It contains three reactive groups (hydroxy, allyl, and methoxy) and undergoes several reactions, including alkylation. The modification of the hydroxyl group of eugenol through alkylation has been performed using different alkylating agents. Alkylation has been carried out in various solvents (benzene, acetonitrile, methanol, and water) and at diverse temperatures. Hence, the investigation of this alkylation reaction on eugenol remains challenging. Correspondingly, the present study investigated the alkylation of eugenol by ethyl chloroacetate in polar aprotic solvents (N,N-dimethylformamide, dimethyl sulfoxide, acetonitrile, and tetrahydrofuran) at temperatures ranging from 0°C to room temperature. The product, ethyl 2-(4-allyl-2-methoxyphenoxy)acetate (3), was obtained in yields of 91%, 51%, and 47% using DMF, DMSO, and CH3CN, respectively. The product's structure was confirmed by NMR, IR spectroscopy, and HRESIMS analysis.
Study of Synthesis of Ethyl-2-(4-Allyl-2-Methoxyphenoxy)Acetate in Polar Aprotic Solvents Fadlan, Arif; Masitoh, Heni; Niadisti, Bella Ratih Apsari; Khusnayaini, Intan Ali; Agustin, Lela; Roshuna, Jean Fitriani
Walisongo Journal of Chemistry Vol. 7 No. 2 (2024): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v7i2.23970

Abstract

Eugenol, a phenol-derived aromatic allylbenzene compound, exhibits a wide spectrum of biological activities (antifungal, antibacterial, antioxidant, analgesic, and antiseptic) and is an active ingredient in various hygiene products. It contains three reactive groups (hydroxy, allyl, and methoxy) and undergoes several reactions, including alkylation. The modification of the hydroxyl group of eugenol through alkylation has been performed using different alkylating agents. Alkylation has been carried out in various solvents (benzene, acetonitrile, methanol, and water) and at diverse temperatures. Hence, the investigation of this alkylation reaction on eugenol remains challenging. Correspondingly, the present study investigated the alkylation of eugenol by ethyl chloroacetate in polar aprotic solvents (N,N-dimethylformamide, dimethyl sulfoxide, acetonitrile, and tetrahydrofuran) at temperatures ranging from 0°C to room temperature. The product, ethyl 2-(4-allyl-2-methoxyphenoxy)acetate (3), was obtained in yields of 91%, 51%, and 47% using DMF, DMSO, and CH3CN, respectively. The product's structure was confirmed by NMR, IR spectroscopy, and HRESIMS analysis.
Co-Authors Agistya, Hamida Azza Agustin, Lela Fareza, Muhamad Salman Febrian, Dicky Rizky Gunawan, Triyanda Hamzah Fansuri Ilfahmi, Yan Alamanda Ingeswari, Aulya Vidiana Isman, Felysia Joko Setyono Josaphat, Frans Khozin, Muhamad Nur Khusnayaini, Intan Ali Kusumawati, Yuly Mardi Santoso Masitoh, Heni Niadisti, Bella Ratih Apsari Nugraheni, Zjahra Vianita Nur Amalia Choironi Nurhasan, Moch. Nurul - Widiastuti Nusantoro, Yesaya Reformyada Oktavina Kartika Putri Perry Burhan, Perry Pratama, Landaeta Yolga Pratama, Paundra Rahmawati, Zeni Roshuna, Jean Fitriani Sarmoko Sarmoko Seviani, Winda Wahyu Prasetyo Utomo Wirastuti, Vania Zetra, Yulfi