Between Artemisinin and Derivatives With Neuraminidase: A Docking Study Insight

Abstract

Objectives: This study aims to find the relationship between artemisinins and neuraminidase (NA) with molecular docking study and also to determine the most potent NA inhibitor from artemisinin and derivatives.Methods: All ligands were sketched and optimized using Gaussian 03W with Hartree-Fock method basis sets 6-311G. Molecular docking was performed using AutoDock 4.2.3 toward NA in complexes with oseltamivir as co-crystal ligand. The main parameters used were the free energy of binding (∆G) and dissociation constant (K i ) as affinity marker.Results: Artesunate provided most negative free ∆G and lowest K i toward NA with −9.55 kcal/mol and 100.66 nM, respectively. Artesunate shows higher affinity than oseltamivir with interactions between artesunate and amino acids at position 246 had important influences on artesunate affinity toward NA from H5N1. Conclusion:In silico molecular docking results indicated that artesunate could be considered as NA inhibitor and should be potential to be developed as anti-influenza particularly to H5N1 with oseltamivir resistance.

Docking study of secondary metabolites from Glycyrrhiza glabra as PPAR-γ agonist

“…∆G and K i scores determine ligand affinity to the receptor in the docking method. The more negative ∆G and lower K i indicated higher ligand affinity towards the active site of the used receptor [16].…”

“…However, the biggest problem with docking is the result where affinity as the primary parameter of observation from docking results does not always relevant to the in vitro results [14]. Therefore, currently, affinity is not the only parameter observed from the results of docking [15,16]. Another critical parameter to be observed is the similarity of amino acid residues between the test and the corresponding ligands [17].…”

Antibacterial Activity of Akar Kuning (Arcangelisia Flava) Secondary Metabolites: Molecular Docking Approach

“…Although there is a tendency to shift the approach to the discovery of new antimicrobial compounds with a rational approach using computer-aided drug design, the discovery of compounds derived from natural products remains an interesting field to do considering the large selection of medicinal plants that have not been studied [7,8]. While the rational approach provides ideas for optimizing the antimicrobial activity of these compounds, tracing active compounds from natural products provide a new dimension for starting compounds that can be optimized by rational approaches [9,10].…”

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

“…Not only fully synthesis compounds, several natural products such as artemisinin derivatives from Artemisia annua also proved to have potential to be developed as NA inhibitors [2]. The discovery not only could reduce the resistance of anti-avian influenza drugs but also open up opportunities to optimize the potential of various derivatives from other natural products, especially against oseltamivir resistance avian influenza H5N1 [3].…”

“…In this study, we conducted in silico study to determine the most potent secondary metabolites of akar kuning as NA inhibitor and could be developed on anti-influenza especially H5N1 therapy using molecular docking method [2]. We also make pharmacophore modifications of the selected ligand with the highest affinity to determine the main pharmacophore with the highest influence as NA inhibitor.…”