The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial

  • Mirella Fonda Maahury Department of Chemistry, Faculty Mathematics and Natural Science, Pattimura University
  • Veliyana Londong Allo Department of Chemistry, Faculty Mathematics and Natural Science, Mulawarman University
DOI: https://doi.org/10.30598/ijcr.2021.9-mir
Keywords: Aeroplysinin-1, DFT, Antibacterial, DNA Gyrase, E. Coli, S. Aureus.

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.

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Published
2021-09-30
How to Cite
(1)
Maahury, M.; Allo, V. The Computational Calculation and Molecular Docking of Aeroplysinin-1 As Antibacterial. Indo. J. Chem. Res. 2021, 9, 124-128.
Issue
Vol 9 No 2 (2021): Edition for September 2021
Section
Research articles

Copyright (c) 2021 Mirella Fonda Maahury, Veliyana Londong Allo

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