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All Journal Jurnal Teknosains Majalah Obat Tradisional JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Chemistry Indonesian Journal of Chemical Research Al-Khidmah Journal of Tropical Pharmacy and Chemistry PengabdianMu: Jurnal Ilmiah Pengabdian kepada Masyarakat Acta Chimica Asiana Jurnal Sains dan Kesehatan Media Farmasi Indonesia Jurnal Farmasi Sains dan Praktis Klinik: Jurnal Ilmiah Kedokteran dan Kesehatan Jurnal Ilmu Kedokteran dan Kesehatan Indonesia Borneo Journal of Pharmacy Medical Sains : Jurnal Ilmiah Kefarmasian
Bambang WIJIANTO
Universitas Tanjungpura
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Journal : Acta Chimica Asiana

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Studi docking untuk skrining senyawa antibakteri dari Jeringau Merah (Acorus calamus L.) menggunakan protein Shigella flexneri sebagai model sistem Riyadh Aqilsya Amaryl Dyas; Bambang Wijianto; Hariyanto IH
Acta Chimica Asiana Vol. 6 No. 2 (2023)
Publisher : The University of Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/aca.v6i2.161

Abstract

Alpha (a) and beta (β) asarone were identified as the main compounds of red Jeringau (Acorus calamus L.) and had antimicrobial properties. This study aimed to know these two compounds' antibacterial mechanism and toxicity prediction against the PBP 2 protein and 50S Ribosomal Protein of Shigella flexneri. Molecular docking protocol using PyRx device was performed with Exhaustiveness value= 106, grid x=38.738375, y=112.645792, z=46.926417 for PBP2, and grid x=71.721251, y=47.551601, z=9.663173 for 50S Ribosomal Protein. The molecular docking results on the α -Asarone compound obtained an affinity value of -5.7 kcal/mol for PBP2 and an affinity value of -5.6 kcal/mol for 50S Ribosomal Protein. In comparison, β-Asarone had an affinity value of -5.6 kcal/mol to PBP2 and an affinity value of -5.7 kcal/mol for 50S Ribosomal Protein. The α and β-Asarone affinity had better values than the control. Molecular docking of α and β-Asarone compounds results in ionic bonds to the TYR529 amino acid and polar bonds to the ASN552 amino acid of PBP2. However, only β-Asarone produces ionic bonds at the amino acid ILE17 and polar bonds at GLU13 from 50S Ribosomal Protein. Based on this study, the α and β-Asarone compounds were shown to have antibacterial activity by interfering with the permeability of the bacterial cell wall. Both compounds are also predicted to have carcinogenic and mutagen effects.
Co-Authors Agus Setyawan Agus Styawan Andhi Fahrurroji Andhi Fahrurroji Andhi Fahrurroji Andhi Fahrurroji Annisa Larasati Nurhidayah Annisa Larasati Nurhidayah Audrey Thendralie Ayu Setyaningrum Dimas Achmad Mu’arif Dwi Budiarto Emy OKTAVIANI Fajar Nugraha Guci Intan Kemuning Hadi Kurniawan Hafrizal Riza Hamzah, Hasyrul Hariyanto IH Harum Nadyanti Usman Inggrid Aprilia Manullang Intan Yap Lidya Hafidzah Putri Liza Pratiwi Luliana, Sri Lurizma Putri Adinda Mohamad Andrie Muhammad Akib Yuswar Nanda Paramita Pinondang Simaremare Pinondang Simaremare, Pinondang Randi Mulyana Putra Risa Indriyani Riyadh Aqilsya Amaryl Dyas Riyadh Aqilsya Amaryl Dyas Virna Helena Damanik