Molecular docking analysis of Carica papaya Linn constituents as antiviral agent

N. Radhakrishnan, Kok Wai Lam, M. E. Norhaizan

Research output: Contribution to journalArticle

Abstract

Carica papaya (papaya) fruits are available throughout the world and it is well accepted as food or as a quasi-drug. Aqueous papaya leaves extract have been used as treatment for dengue fever. This prompted us to carry out the docking study on these nine selected ligands (phyto-constituents of papaya) which are carpaine, dehydrocarpaine I and II, cardenolide, p-coumaric acid, chlorogenic acid, caricaxanthin, violaxanthin and zeaxanthin. These phytoconstituents were evaluated on the docking behaviour of dengue serotype 3 RNA-dependent RNA polymerase (RdRp); influenza A (H1N9) virus neuraminidase (NA); chikungunya virus glycoprotein (E3-E2-E1) and chikungunya virus non-structural protein2 (nsP2) protease using Discovery Studio Version 3.1. In addition, molecular physicochemical, drug-likeness, ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) and TOPKAT (Toxicity Prediction by Komputer Assisted Technology) analyses were done. The molecular physicochemical analysis revealed that cardenolide and p-coumaric acid (2 ligands) complied with Lipinski's rule of five. Dehydrocarpaine II, cardenolide, caricaxanthin, violaxanthin and zeaxanthin all the five ligands were predicted to have plasma protein binding (PPB) effect. Docking studies and binding free energy calculations revealed that p-coumaric acid exhibited very least binding energy irrespective of its target protein. Hence, the results of this present study exhibited the potential of these nine ligands as antiviral agent.

Original languageEnglish
Pages (from-to)1819-1825
Number of pages7
JournalInternational Food Research Journal
Volume24
Issue number4
Publication statusPublished - 1 Jan 2017

Fingerprint

Molecular Docking Simulation
antiviral agents
Carica
Carica papaya
Cardenolides
cardenolides
Antiviral Agents
p-coumaric acid
papayas
Chikungunya virus
Ligands
violaxanthin
dengue
Dengue
zeaxanthin
RNA-directed RNA polymerase
toxicity
chemical constituents of plants
RNA Replicase
Chlorogenic Acid

Keywords

  • Carpaine p-coumaric acid
  • Chikungunya
  • Dengue
  • Influenza
  • Violaxanthi

ASJC Scopus subject areas

  • Food Science

Cite this

Molecular docking analysis of Carica papaya Linn constituents as antiviral agent. / Radhakrishnan, N.; Lam, Kok Wai; Norhaizan, M. E.

In: International Food Research Journal, Vol. 24, No. 4, 01.01.2017, p. 1819-1825.

Research output: Contribution to journalArticle

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