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

Maahury, Mirella Fonda (Unknown)
Allo, Veliyana Londong (Unknown)

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, ...