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Ilham Kurniawan
Fakultas Ekonomi Dan Ilmu Sosial Universitas Islam Negeri Sultan Syarif Kasim Riau
Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Control & Systems Engineering Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Education Electrical & Electronics Engineering Energy Engineering Health Professions Languange, Linguistic, Communication & Media Mathematics Mechanical Engineering Medicine & Pharmacology Nursing Social Sciences Other

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Journal : Indonesian Journal of Jamu

 1 
Novel Compounds Design of Acertannin, Hamamelitannin, and Petunidin-3-Glucoside Typical Compounds of African Leaves (Vernonia amygdalina Del) as Antibacterial Based on QSAR and Molecular Docking Kurniawan, Ilham; Ambarsari, Laksmi; Kurniatin, Popi Asri; Wahyudi, Setyanto Tri
Jurnal Jamu Indonesia Vol. 8 No. 2 (2023): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v8i2.326

Abstract

Antibacterial secondary metabolites such as tannins and their derivatives are found in the Vernonia amygdalina Del. Antibiotic resistance can develop due to overuse, reducing the efficacy of drugs to prevent and treat infections. This research aims to use the Quantitative Structure-Activity Relationship (QSAR) and the semi-empirical method Austin Model 1 (AM1) to design a modified novel compound from African leaves that has improved antibacterial activity. This research includes a descriptor calculation of QSAR using AM1 MOE on typical compounds from African leaves, and calculation results are chosen based on a multilinear regression statistical analysis. The model equation represents the three primary parameters of QSAR, which are electronic, hydrophobic, and steric parameters, which will be used to measure modified compounds. Molecular docking using Autodock Tools (The Scripps Research Institute, USA), and analysis of results of docking Autodock Tools using Discovery Studio 3.5 Client. The best QSAR model obtained is LogEC50 = (0.829 x LogP) - (1,302 x AM1_HOMO) - (0.339 x AM1_dipole) - (5,128 x mr) + (0.145 x vol) - (11,355). The results showed that EC50 prediction of modified hamamelitannin has the best activity with the lowest ΔGbind -9.0 kcal/mol and inhibition constant of 0.249 μM. In summary, the novel compound's design calculation has better antibacterial activity, as indicated by a lower EC50, than fosfomycin or compounds without modification. The modified hamamelitannin compound was found to have better antibacterial activity (prediction EC50 = 0.1933 μM) than the original (experimental EC50 = 145.50 μM).
Co-Authors Abdussomad, Abdussomad Adolf Pieter Lontoh, Adolf Pieter Agrelia, Priska Agung Wibowo Ahmad Tamrin Sikumbang Aji, Handaru Baskara Akbar, Muhammad Rifqi Alaka, Anta Amin, Muhammad Safiul Anam, Rijal Khoirul Annas, Firdaus Ari, Muhammad ARIS HARTAMAN Bachtiar Bachtiar Bachtiar Duwi Cahya Putri Buani Fauziah, Ai Samrotul Fikri Maulana, Fikri Habibburrahman, Habibburrahman Habiburrahman Habiburrahman Habiburrahman, Habiburrahman Hamzah, Zainul Hanafi, Hilmi Haruri, Rikko Harli Husin, Lauditta Soraya Intan Islamia Irmawati Irmawati Komalasari, Tari LAKSMI AMBARSARI Lusi Nurhayati Mahesa, Salwa Marwa, Marwa Miftachul Munir, Moh. Mirna Mirna Moh. Miftachul Munir Moh. Syaiful Amri Mohammad Thoriq Wahyudi Muhamad Ari Mukhlis Mukhlis Mukhlis Muktarruddin Muntazhimah, Muntazhimah Nafisah, Zuhrufatun Nining Rahaningsih Nining Suryani Nur Farida Nurmawansa, Nurmawansa Priska Agrelia Rahman, Habibur Rahmawati, Andira Rasyidin, Yusyafrida Rizal Amegia Saputra Rosa Kamelia Saridewi, Atika Setyanto Tri Wahyudi Sirait, Ganda Syaiful Amri, Moh. Tati Suprapti Taufiqurrohman, Essa Salman Tigana, Adra Ulfah, Syafika Widayanti, Eka Widya Apriliah, Widya Winarno, Nabilla Suhasfi Yusrialis Yusrialis