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All Journal HAYATI Journal of Biosciences Jurnal Bios Logos BIOTROPIA - The Southeast Asian Journal of Tropical Biology IPTEK Journal of Proceedings Series Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Pelita Perkebunan Natural B Planta Tropika Journal of Tropical Biodiversity and Biotechnology Biosaintifika: Journal of Biology & Biology Education Jurnal Purifikasi Narra J Berkala Penelitian Hayati Jurnal Kreativitas dan Inovasi (Jurnal Kreanova) Borneo Journal of Pharmacy Biosaintifika: Journal of Biology & Biology Education Edubiotik : Jurnal Pendidikan, Biologi dan Terapan
Hery Purnobasuki
Departement Of Biology, Faculty Of Science And Technology, Universitas Airlangga.
Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Computer Science & IT Decision Sciences, Operations Research & Management Earth & Planetary Sciences Economics, Econometrics & Finance Education Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Veterinary

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Journal : Narra J

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Molecular interaction analysis of ferulic acid (4-hydroxy-3-methoxycinnamic acid) as main bioactive compound from palm oil waste against MCF-7 receptors: An in silico study Herdiansyah, Mochammad A.; Rizaldy, Rafli; Alifiansyah, Mochamad RT.; Fetty, Amelia JT.; Anggraini, Dhea; Agustina, Niken; Alfian, Fariz R.; Setianingsih, Primanita NM.; Elfianah, Verah; Aulia, Halimatus S.; Putra, Justitia ERP.; Ansori, Arif NM.; Kharisma, Viol D.; Jakhmola, Vikash; Purnobasuki, Hery; Pratiwi, Intan A.; Rebezov, Maksim; Shmeleva, Svetlana; Bonkalo, Tatyana; Kovalchuk, Dmitriy F.; Zainul, Rahadian
Narra J Vol. 4 No. 2 (2024): August 2024
Publisher : Narra Sains Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.52225/narra.v4i2.775

Abstract

Ferulic acid (4-hydroxy-3-methoxycinnamic acid) is a phytochemical compound that is commonly found in conjugated forms within mono-, di-, polysaccharides and other organic compounds in cell walls of grain, fruits, and vegetables. This compound is highly abundant in the palm oil waste. The aim of the study was to predict the anticancer activity of ferulic acid against the breast cancer cell lines (MCF-7) receptors through a computational analysis. MCF-7 receptors with PDB IDs of 1R5K, 2IOG, 4IV2, 4IW6, 5DUE, 5T92, and 5U2B were selected based on the SMILE similarity of the native ligand. Thereafter, the protein was prepared on Chimera 1.16 and docked with ferulic acid on Autodock Vina 1.2.5. The ligand-protein complex interaction was validated by computing the root mean square fluctuation (RMSF) and radius of gyration (Rg) through molecular dynamic simulation. In addition, an absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction was performed on ferulic acid using the pkCSM platform. The molecular docking revealed that the ferulic acid could interact with all receptors as indicated by the affinity energy <-5 kcal/mol. The compound had the most optimum interaction with receptor 2IOG (affinity energy=-6.96 kcal/mol), involving hydrophobic interaction (n=12) and polar hydrogen interaction (n=4). The molecular dynamic simulation revealed that the complex had an RMSF of 1.713 Å with a fluctuation of Rg value around 1.000 Å. The ADMET properties of ferulic acid suggested that the compound is an ideal drug candidate. In conclusion, this study suggested that ferulic acid, which can be isolated from palm oil waste, has the potential to interact with MCF-7 receptors.
Co-Authors Adi Setyo Purnomo Adi Sofyan Ansori, Muhammad Agustina, Niken Ahmad Ridlwan Jamil Aini, Nur Sofiatul Alfian, Fariz R. Ali Agus Alifiansyah, Mochamad RT. Andi Gita Maulidyah Indraswari Suhri Anggraini, Dhea Anika Sindhya Dewi Ansori, Arif NM. Arya Zulfikar P. Aulia, Halimatus S. B. Saadah Bambang Prajoga Bambang Prajoga Eko Wardoyo Bambang Prajoga Eko Wardoyo, Bambang Prajoga Eko Bezhinar, Tatyana Bonkalo, Tatyana Burkov, Pavel Derkho, Marina Dewangga, Rezha Tanu Dini Ermavitalini Dwi Kusuma Wahyuni Dwika Bramasta Edy Setiti Wida Utami Edy SW Utami, Edy SW Eko Prasetyo K. Eko Prasetyo Kuncoro Elfianah, Verah Farid Kamal Muzaki Fetty, Amelia JT. Fitria Ardiyani Gudz, Petr Hamidah . Herdiansyah, Mochammad A. Herdiansyah, Mochammad Aqilah Hermawan, Endang Husna, Etika Ziadana Al IBNUL QAYIM Ida Kinasih Ika Sukma Dewi Indah Purnamasari Jakhmola, Vikash Jamil, Ahmad Ridlwan Junairiah Junairiah Khairullah, Aswin Rafif Kharisma, Viol D. Kharisma, Viol Dhea Kovalchuk, Dmitriy F. Leonardo Pascalis Dimas Cahyo Baskoro Maksimiuk, Nikolai Mawardani, Alfiyyana Nurrahma Mega Rosita Munawir Sazali Murtadlo, Ahmad Affan Ali Ni'matuzahroh Ni'matuzahroh Ni'matuzahroh Nina Ratna Djuita Ni’matuzahroh Ni’matuzahroh Nur Indradewi O Nur Indradewi Oktavitri Pratiwi, Intan A. Purnamasari, Indah Putra, Justitia ERP. Putra, Ramadhani Qonitatun Nisa, Qonitatun R.C. Hidayat Soesilohadi Rahadian Zainul Rahayu , Anisa Esti Rahmahana, Ratna Syifa'a Rahmahana, Ratna Syifa’a Ramadhani Eka Putra RC Hidayat Soesilohadi Rebezov, Maksim RIKA RAFFIUDIN Rizaldy, Rafli Rizam, Bilqis Naura Safira Rofiatun Solekha Rollando, Rollando Santini Ika Rafsanjani Setianingsih, Primanita NM. Shmeleva, Svetlana Sih Kahono Siska Yulia Rukhmana Siti Nur Hafida Siti Nur Hafida, Siti Nur Sucipto Hariyanto Teguh Hari Sucipto, Teguh Hari Thalita Meidina Tri Muji Ermayanti Tri Muji Ermayanti Tri Nurhariyati Triono Bagus Saputro, Triono Bagus Widyananda, Muhammad Hermawan