BETWEEN ARTEMISININ AND DERIVATIVES WITH NEURAMINIDASE: A DOCKING STUDY INSIGHT

  • Mohammad Rizki Fadhil Pratama Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya, Central Borneo, Indonesia http://orcid.org/0000-0002-0727-4392
  • Tutus Gusdinar Department of Pharmacochemistry, School of Pharmacy, Bandung Institute of Technology, Bandung, West Java, Indonesia.

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 (ΔG) and dissociation constant (Ki) as affinity marker.

Results: Artesunate provided most negative free ΔG and lowest Ki 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.

Keywords: Artemisinin, Artesunate, Anti-influenza, H5N1, Neuraminidase.

Author Biographies

Mohammad Rizki Fadhil Pratama, Department of Pharmacy, Faculty of Health Sciences, Muhammadiyah University of Palangkaraya, Palangka Raya, Central Borneo, Indonesia

Researcher from Pharmacy Department

Faculty of Health Sciences

Muhammadiyah University of Palangkaraya

RTA Milono st Km 1.5

Palangka Raya, Indonesia 73111

Tutus Gusdinar, Department of Pharmacochemistry, School of Pharmacy, Bandung Institute of Technology, Bandung, West Java, Indonesia.

Professor from Pharmacochemistry Department

School of Pharmacy

Bandung Institute of Technology

Bandung, Indonesia

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Pratama, M. R. F., and T. Gusdinar. “BETWEEN ARTEMISININ AND DERIVATIVES WITH NEURAMINIDASE: A DOCKING STUDY INSIGHT”. Asian Journal of Pharmaceutical and Clinical Research, Vol. 10, no. 8, Aug. 2017, pp. 304-8, doi:10.22159/ajpcr.2017.v10i8.18667.
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