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All Journal JURNAL KIMIA SAINS DAN APLIKASI Alchemy : Journal of Chemistry CHEMPUBLISH JOURNAL Al-Kimia Walisongo Journal of Chemistry Jurnal Jejaring Matematika dan Sains Jurnal Sains dan Edukasi Sains Jurnal Bakti Untuk Negeri Nanggroe: Journal Of Scholarly Service Nanggroe: Journal of Scholarly Service Rafflesia Journal of Natural and Applied Sciences (RJNAS)
Mokhamat Ariefin
Department Of Chemistry, Faculty Of Mathematic And Sciences, University Of Palangka Raya
Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Decision Sciences, Operations Research & Management Dentistry Economics, Econometrics & Finance Education Electrical & Electronics Engineering Energy Engineering Environmental Science Health Professions Industrial & Manufacturing Engineering Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Library & Information Science Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Other

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A Desaign of Caffeate Acid Derivatives for Anticancer based on DFT Molecular Docking: Studi Senyawa Turunan Asam Kafeat sebagai Antikanker: Pendekatan DFT dan Molecular Docking Oksal, Efriyana; Ariefin, Mokhamat; Pasaribu, Marvin Horale
Jurnal Jejaring Matematika dan Sains Vol. 5 No. 1 (2023): Jurnal Jejaring Matematika dan Sains
Publisher : Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Palangka Raya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36873/jjms.2023.v5.i1.804

Abstract

This research informs a descriptive study of caffeic acid derivatives such as ethyl caffeate, fluoro methyl caffeate, chloro methyl caffeate, bromo methyl caffeate, iodo methyl caffeate compounds, using density functional theory in B3LYP method with def2-TZVP basis set. The substitution of various halide atoms in the derivative compounds showed a high increase in chemical reactivity than the methyl group for the main compound by increasing the electron donor ability of the compound in chemical reactions. The molecular structures of some derivative compounds were optimized with geometrical analysis values depicting stable molecular structures with lower HOMO-LUMO energy difference. Quantum chemical parameters such as hardness (η), softness (σ), electronegativity (χ), and electrophilicity (ω) were generated as descriptors for the chemical behavior of the molecules. The FT-IR vibrational frequencies that have been calculated and characterized are in good agreement with the molecular structure. The molecular docking results show that the five ligands are able to interact with amino acid residues similar to the amino acids of the native ligand. The binding energy values for the five native ligands are -6.5, -6.8, -6.6, -6.5, and -6.4 kcal mol-1. Furthermore, binding and interaction values similar to the native ligand, it is expected that the five ligands have potential as anticancer.
Permodelan Molekul Untuk Pengaplikasian Senyawa Anti-UV Dari Senyawa Kumarin Menggunakan Pendekatan Semi Empiris Risfa Aliya Al-Hadi; Mokhamat Ariefin; Tety Wahyuningsih Manurung
RAFFLESIA JOURNAL OF NATURAL AND APPLIED SCIENCES Vol. 3 No. 2 (2023): Oktober
Publisher : UNIB Press

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33369/rjna.v3i2.30714

Abstract

Ultraviolet (UV) merupakan radiasi matahari yang masuk ke bumi sekitar 10%. Berdasarkan panjang gelombangnya, radiasi UV dikategorikan menjadi tiga jenis yaitu UV-A dengan rentang 400-320 nm dan UV-B memiliki rentang 320-280 nm, serta UVC pada rentang 100-280 nm. Radiasi sinar UV dapat memberikan beberapa manfaat bagi kehidupan. Namun, radiasi sinar UV yang berlebihan pada kulit manusia dapat menyebabkan penurunan kualitas kesehatan kulit manusia itu sendiri. Sehingga, perlu adanya penggunaan tabir surya untuk mengurangi dampak negatif dari sinar UV. Salah satu dari senyawa organik yang dapat dijadikan sebagai bahan tabir surya yaitu senyawa kumarin. Pada penelitian ini, dilakukan permodelan optimasi geometri dan spektra UV dengan menggunakan metode semi-empiris Austin Model 1 (AM1). Data spektrum UV yang dihasilkan dari permodelan menunjukkan bahwa ketiga senyawa turunan kumarin tersebut memiliki puncak absorpsi pada panjang gelombang 263 nm dan 345 nm untuk senyawa A, 266 nm, 311 nm, dan 360 nm pada senyawa B, serta 271 nm, 314 nm, dan 363 nm untuk senyawa C. Ketiga puncak serapan senyawa turunan kumarin tersebut berada pada rentang UV A, UV B, dan UV C, sehingga dapat diprediksikan bahwa ketiga senyawa tersebut dapat digunakan sebagai tabir surya anti UV-A, UV-B, dan UV-C.
Co-Authors Alfanaar, Rokiy Efriyana oksal Fatchiyatun Ni’mah Lidya Tesalonika Marvin Horale Pasaribu Oksal, Efriyana Risfa Aliya Al-Hadi Rizki Rachmad Saputra Tety Wahyuningsih Manurung Tety Wahyuningsih Manurung Tety Wahyuningsih Manurung Vety Sri Harlinda Ayudha