Akar Kuning (Arcangelisia Flava) As Neuraminidase Inhibitor: Molecular Docking And Pharmacophore Optimization Approach

DOI

10.2991/smichs-17.2017.63How to use a DOI?

Keywords

Akar kuning, docking, fibleucin, neuraminidase

Abstract

Objectives: This study aims to find a relationship between secondary metabolites of akar kuning and neuraminidase (NA) with molecular docking study and also to determine the most potent NA inhibitor from metabolites of akar kuning. Methods: All ligands were sketched and optimized using Gaussian 03W with Hartree-Fock method basis sets 6-311G. Molecular docking was performed using AutoDock 4.2.6 toward NA in complexes with oseltamivir, a known NA inhibitor as a co-crystal ligand. The main parameter used was the free energy of binding ( G) and dissociation constant (Ki) as affinity marker. Pharmacophore optimization was conducted on metabolite with the highest affinity to assess the main pharmacophore with the highest influence. Results: Fibleucin provided the most negative G and the lowest Ki toward NA with -8.12 kcal/mol and 1.11 M, respectively. Further pharmacophore optimization of fibleucin reveals that ether group at position number 25 had the highest influence toward fibleucin affinity and might be considered as the main pharmacophore of fibleucin as NA inhibitor. Conclusion: in silico molecular docking and pharmacophore optimization results indicated that fibleucin could be considered as NA inhibitor and should be potential to be developed as antiinfluenza particularly to H5N1 with oseltamivir resistance.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Mohammad Rizki Fadhil Pratama
PY  - 2017/12
DA  - 2017/12
TI  - Akar Kuning (Arcangelisia Flava) As Neuraminidase Inhibitor: Molecular Docking And Pharmacophore Optimization Approach
BT  - Proceedings of the 2nd Sari Mulia International Conference on Health and Sciences 2017 (SMICHS 2017)
PB  - Atlantis Press
SP  - 502
EP  - 511
SN  - 2468-5739
UR  - https://doi.org/10.2991/smichs-17.2017.63
DO  - 10.2991/smichs-17.2017.63
ID  - RizkiFadhilPratama2017/12
ER  -