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Molecular docking analysis of Carica papaya Linn constituents as antiviral agent

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 papay...

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Main Authors: Narayanaswamy, Radhakrishnan, Lam, Kok Wai, Mohd Esa, Norhaizan
Format: Article
Language:English
Published: Faculty of Food Science and Technology, Universiti Putra Malaysia 2017
Online Access:http://psasir.upm.edu.my/id/eprint/58368/1/%2861%29.pdf
http://psasir.upm.edu.my/id/eprint/58368/
http://www.ifrj.upm.edu.my/24%20(04)%202017/(61).pdf
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spelling my.upm.eprints.583682018-01-12T10:04:12Z http://psasir.upm.edu.my/id/eprint/58368/ Molecular docking analysis of Carica papaya Linn constituents as antiviral agent Narayanaswamy, Radhakrishnan Lam, Kok Wai Mohd Esa, Norhaizan 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 phyto-constituents 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. Faculty of Food Science and Technology, Universiti Putra Malaysia 2017 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/58368/1/%2861%29.pdf Narayanaswamy, Radhakrishnan and Lam, Kok Wai and Mohd Esa, Norhaizan (2017) Molecular docking analysis of Carica papaya Linn constituents as antiviral agent. International Food Research Journal, 24 (4). pp. 1819-1825. ISSN 1985-4668; ESSN: 2231-7546 http://www.ifrj.upm.edu.my/24%20(04)%202017/(61).pdf
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description 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 phyto-constituents 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.
format Article
author Narayanaswamy, Radhakrishnan
Lam, Kok Wai
Mohd Esa, Norhaizan
spellingShingle Narayanaswamy, Radhakrishnan
Lam, Kok Wai
Mohd Esa, Norhaizan
Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
author_facet Narayanaswamy, Radhakrishnan
Lam, Kok Wai
Mohd Esa, Norhaizan
author_sort Narayanaswamy, Radhakrishnan
title Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
title_short Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
title_full Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
title_fullStr Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
title_full_unstemmed Molecular docking analysis of Carica papaya Linn constituents as antiviral agent
title_sort molecular docking analysis of carica papaya linn constituents as antiviral agent
publisher Faculty of Food Science and Technology, Universiti Putra Malaysia
publishDate 2017
url http://psasir.upm.edu.my/id/eprint/58368/1/%2861%29.pdf
http://psasir.upm.edu.my/id/eprint/58368/
http://www.ifrj.upm.edu.my/24%20(04)%202017/(61).pdf
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score 13.211869

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