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All Journal PROSIDING SEMINAR KIMIA Jurnal Kimia Mulawarman E-Dimas: Jurnal Pengabdian kepada Masyarakat Chemistry Indonesian Journal of Chemical Research Molluca Journal of Chemistry Education (MJoCE)
Veliyana Londong Allo
Jurusan Kimia FMIPA Universitas Mulawarman
Biochemistry, Genetics & Molecular Biology Chemistry Education Engineering Environmental Science Social Sciences

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Journal : Chemistry Indonesian Journal of Chemical Research

 1 
The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial Mirella Fonda Maahury; Veliyana Londong Allo
Indonesian Journal of Chemical Research Vol 9 No 2 (2021): Edition for September 2021
Publisher : Jurusan Kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598//ijcr.2020.9-mir

Abstract

Aeroplysinin-1 is naturally found from marine sponges as an anti-bacterial compound. Computational calculation and molecular docking were performed for aeroplysinin. Aeroplysinin as an inhibitor has optimized in the gas phase using DFT with 6-31G(d) functional. The structure from geometry optimization of aeroplysinin-1is, not in one plane. The interaction of aeroplysinin-1 with two different DNA gyrase from E. Coli and S. Aureus. In this research,aeroplysinin-1 can inhibit the protein with the free binding energy of about -5.7 kcal/mol and -6.35 kcal/mol, respectively, for E. Coli and S. Aureus. The dominant molecular interaction is the hydrogen bond.
Co-Authors D J N Subagyono Digva Willyan Djihan Ryn Pratiwi Halimatus Sa'diyah Irfan Ashari Hiyahara Maahury, Mirella Fonda Muhammad Abdulkadir Martoprawiro Muhammad Irvan Mulya Pratama Nana Lestari Noor Afdaliah Noor Hindryawati R R Dirgarini Julia Nurlianti Subagyono Rahmat Gunawan Rahmat GUnawan RR Dirgarini Julia Nurlianti Subagyono Rudy Agung Nugroho Siti Sarah Wardina Masdalifa