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All Journal JURNAL KIMIA SAINS DAN APLIKASI Jurnal Fisika Unand Jurnal Riset Kimia IJFAC (Indonesian Journal of Fundamental and Applied Chemistry) Jurnal Zarah Indonesian Journal of Chemistry Akta Kimia Indonesia Molekul: Jurnal Ilmiah Kimia JFIOnline Warta Pengabdian Andalas: Jurnal Ilmiah Pengembangan Dan Penerapan Ipteks Hydrogen: Jurnal Kependidikan Kimia Jurnal Riset Rumpun Ilmu Kesehatan (JURRIKES) Jurnal Katalisator Riset Informasi Kesehatan Molekul: Jurnal Ilmiah Kimia Borneo Journal of Pharmacy Jurnal Kimia Unand
Adlis Santoni
Jurusan Kimia, Universitas Andalas, Padang, 25163, Indonesia
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Earth & Planetary Sciences Education Electrical & Electronics Engineering Energy Engineering Environmental Science Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Nursing Physics Public Health Social Sciences Other

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Journal : jurnal katalisator

 1 
STUDYING α-TERPINENE, β-CARYOPHILLENE, α-ELEMENE AND α-HUMULENE COMPOUNDS AS CORROSION INHIBITORS USING THE DENSITY FUNCTIONAL THEORY (DFT) METHOD Triranti, Bunga Mainur; Emriadi; Adlis Santoni
JURNAL KATALISATOR Vol. 9 No. 1 (2024): Jurnal Katalisator Volume 9 No.1, April 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i1.2933

Abstract

The compounds α-Terpinene, β-Caryophillene, α-Elemene and α-Humulene are the main components of Toona sinensis leaf essential oil and have the highest % area from the research results of Toona sinensis leaf essential oil components. This research uses the Gaussian 16W program package with the Density Functional Theory (DFT) calculation method and the B3LYP/6-31G database which produces the optimal structure of the inhibitor molecule, the Highest Occupied Molecular Orbital (HOMO) contour, the Lowest Unoccupied Molecular Orbital (LUMO) contour, EHOMO, ELUMO and mulliken charge density. The inhibitor molecules analyzed were the compounds α-Terpinene, β-Charyophillene, α-Elemene and α-Humulene. Analysis of the reactivity of inhibitor molecules was carried out in the gas phase and with water as a solvent medium. Calculation of quantum chemical parameter values in the form of bandgap (∆E), electronegativity (χ), ionization potential (I), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), charge transfer (∆N), interaction energy (∆ѱ), back donation energy (∆Eb-d). Based on the parameter results obtained, the best compound with potential as a corrosion inhibitor is α-Terpinen. Data on bond energy, Gibbs free energy (ΔG) and entropy (ΔS), bond length and bond angle were used to determine the interaction of α-Terpinene with Fe. The interaction that occurs is a chemical interaction because the ΔG value obtained is small from -40 kJ/mol, namely -201.142 kJ/mol.
COMPUTATIONAL STUDY OF ANTIOXIDANT, TOXICITY, DRUG SCORING AND MOLECULAR DOCKING OF THE STRUCTURE OF CATECINS Anggriany, Martania; Adlis Santoni; Emriadi; Imelda
JURNAL KATALISATOR Vol. 9 No. 2 (2024): Jurnal Katalisator Volume 9 No.2, Oktober 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i2.3049

Abstract

Chronic disorders such as cancer can be caused by an imbalance in free radical production with antioxidant defenses in the body. This research aims to obtain the best compounds as future drug candidates. The potential of catechin compounds and their derivatives as cancer drug candidates has been studied through antioxidant properties, toxicity, drug scores and molecular docking. In this research, antioxidant activity was studied using the DFT (Density Functional Theory)/B3LYP/3-31G method in the gas phase. Toxicity and drug scores were analyzed using OSIRIS Property Explorer software. Analysis of the interaction of catechin and modified catechin compounds with 5KYK cell protein using MOE (Molecular Operating Environment) software. The research results show that the antioxidant properties are well explained through the antioxidant reaction mechanism which occurs more easily in the Single Electron Transfer – Proton Transfer (SET – PT) mechanism. The total energy produced by IP (Ionization Potential) + PDE (Proton Dissociation Enthalphy) is smaller. Catechin compounds and their derivatives are not toxic (no risk) for gene mutations, tumors, irritation and reproduction. Catechin compounds and modified catechins (1-5) have a drug score value of (0.453-0.871). It is estimated that catechin compounds and their derivatives can be used as potential antioxidants without side effects on biological systems. From the pharmacophore study, it was found that the compound that had the best interaction with the 5KYK receptor was compound 1.
Co-Authors -, Sabariah Afif, Iffat Syafiqoh Afrizal Afrizal Aisya, Nurul Akmel Suhada Anggraini, Anna Anggriany, Martania Asri Amelia Bumali, Restu BUSTANUL ARIFIN Bustanul Arifin Bustanul Arifin Bustanul Arifin Daimon Syukri Darwir, Djaswir Darwir, Djaswir Deswati Deswati Djaswir Darwis Elisabet Elisabet Emil Salim Emriadi Emriadi - Fadhillah, Nurul Fajarandi, Nabiel Febriana, Nindi Antika Frisky, Sintia Harfita, Nur Laily Hazli Nurdin Hazli Nurdin Hermansyah Aziz Imelda Indah Putri Lestari Intania Permata Khoiriah Khoiriah Kurniawan, Yayan Rabbani Leidina Zein Mai Efdi Mai Efdi Matlal Fajri Alif Muhamad Fadli Nabiel Fajarandi Nindi Antika Febriana Norman Ferdinal Novesar Jamarun Novesar Jamarun Novesar Jamarun Nurul Fadhillah Nurul Hanifah Olly Norita Tetra Raden Mohamad Herdian Bhakti Rahmi Vika Ulia Ria Januarti Ridho Sahary Adha Rizki Septiardi Rizki Septiardi Sabariah - Safni Safni Salim, Emil Sari Ramadhani Silfani Mairanti Siti Aisyah Sjamsul A Achma Sjamsul A. Achmad Sjamsul A. Achmad Suhada, Akmel Suhada, Akmel Suryati Suryati Suryati Suryati Suryati Syukri - Syukri Arief Syukri Arief Syukri Syukri Triranti, Bunga Mainur Trisno Afandi Vanny Yulia Safitri Wellia, Diana Vanda Yayan Rabbani Kurniawan Yelfira Sari Yetria Rilda Yoan De Nanda Herru Yulizar Yusuf Yulizar Yusuf Yunazar Manjang Yunazar Manjang Zilfa Zilfa