Chemistry Indonesian Journal of Chemical Research
Vol 9 No 2 (2021): Edition for September 2021

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)

Article Info

Publish Date
30 Sep 2021

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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Journal Info
Chemistry Indonesian Journal of Chemical Research
Website

Abbrev

Indonesian Journal of Chemical Research (Indones.

Publisher

Universitas Pattimura

Subject

Biochemistry, Genetics & Molecular Biology Chemistry Engineering Environmental Science

Description

Indo. J. Chem. Res. is a journal that regularly publishes primary articles covering all branches of chemistry and its sub-disciplines. Published articles consist of complete research, short communication, and review articles. The scope of published articles is not limited to inorganic chemistry, ...