Indonesian Journal of Chemistry and Environment
Vol 6, No 1 (2023): JUNE 2023

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 (Universitas Negeri Yogyakarta)
Agus Salim (Universitas Negeri Yogyakarta)
Raden Rara Fadhila Kirana Nugrahani (Universitas Negeri Yogyakarta)
Yolanda Amalia (Universitas Negeri Yogyakarta)

Article Info

Publish Date
03 Jun 2023

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.

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Journal Info
Indonesian Journal of Chemistry and Environment
Website

Abbrev

ijoce

Publisher

Universitas Negeri Yogyakarta

Subject

Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Materials Science & Nanotechnology

Description

Articles are welcome that deal with theoretical analysis, meta-anaysis reviews, and result of research or empirical studies from all aspect of Chemistry and Environment. Reports on new methodologies and comprehensive assessments of existing ones, as well as applications to new types of problems are ...