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All Journal Indonesian Journal of Chemistry and Environment
Yolanda Amalia
Universitas Negeri Yogyakarta
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Materials Science & Nanotechnology

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Molecular Docking and Dynamics Simulation for Searching Anti-Cancer Compounds of Piperlongumine Derivatives that Have Potential as an Inhibitor Against MAO-B (Monoamine Oxidase B) Suwardi Suwardi; Agus Salim; Raden Rara Fadhila Kirana Nugrahani; Yolanda Amalia
Indonesian Journal of Chemistry and Environment Vol 6, No 1 (2023): JUNE 2023
Publisher : Universitas Negeri Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21831/ijoce.v6i1.61429

Abstract

The docking of the piperlongumine molecule and its derivatives has been carried out to find molecules that have the potential as anti-cancer. A total of 18 ligands were docked to the 2v5z protein using the autodock4 and autodock vina programs. The binding energies of piperlongumine and piperlongumine derivatives [R1 = CH3 and R2 = H] were -8.6 kcal/mol and -9.3 kcal/mol, respectively. Based on molecular dynamics simulations, the hydrogen bond interaction fraction was dominated by GLN 206 residue in both the SAG (88%)  and piperlongumine derivatives ((R1=CH3, R2 = H)(93%) ligand, for this reason, this piperlongumine derivative molecule is predicted to have potential as MAO B inhibitor.
Co-Authors Agus Salim Raden Rara Fadhila Kirana Nugrahani Suwardi Suwardi