Interaction of Andrographolide with Neuraminidase of H5N1 Virus and Nuclear Factor-kappaB

Jutti Levita; Monika Novryanti; Masripah Masripah; Driyanti Rahayu; Shelvy E Suherman

doi:10.15416/ijpst.v2i1.7804

Interaction of Andrographolide with Neuraminidase of H5N1 Virus and Nuclear Factor-kappaB

Jutti Levita, Monika Novryanti, Masripah Masripah, Driyanti Rahayu, Shelvy E Suherman

Abstrak

Andrographolide is an active compound of Andrographis paniculata (Burm.F) Nees, which was used empirically as medicine plant. This compound was a major constituent that was extracted from Andrographis paniculata (Burm.F) Nees leaves. The aim of this project was to understand the interaction of andrographolide with H5N1 neuraminidase and NF-kappaB at molecular level by docking the compound into the active sites of the macromolecules. The docking method was validated by redocking several known inhibitors into the origin binding pocket of the macromolecules. Scoring calculation, using London dG scoring function, of andrographolide with the DNA binding region of NF-kappaB compared to aurine tricarboxylic and gallic acid are -9.99 kcal/mol, -12.18 kcal/mol, and -12.45 kcal/mol, respectively, while its scoring calculation with H5N1 neuraminidase compared to oseltamivir and zanamivir were -10.04 kcal/mol, -10.84 kcal/mol, and -12.48 kcal/mol, respectively. This study indicates that andrographolide is able to be proposed as inhibitors of NF-kappaB and H5N1 neuraminidase. This compound interacts with H5N1 via hydrogen bonds and van der Waals interactions. The pharmacophores of andrographolide were the lactone ring and the hydroxyl group.

Keywords: Andrographolide, H5N1 virus, neuraminidase, NF-kappaB, molecular modeling study

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Referensi

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DOI: https://doi.org/10.15416/ijpst.v2i1.7804