Molecular docking analysis of Carica papaya Linn constituents as antiviral agent

Radhakrishnan N., . and Lam K. W., . and Norhaizan Mohd. Esa, . Molecular docking analysis of Carica papaya Linn constituents as antiviral agent. pp. 1819-1825. ISSN 2231-7546

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 Lipinskis 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.

Full text available from: Official URL: http://www.ifrj.upm.edu.my/24%20(04)%202017/(61).p...

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 Lipinskis 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.

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Item Type:	Article
AGROVOC Term:	Carica papaya
AGROVOC Term:	Antiviral agents
AGROVOC Term:	Papayas
AGROVOC Term:	Ligands
AGROVOC Term:	Coumaric acids
AGROVOC Term:	Chlorogenic acid
AGROVOC Term:	Polymerase chain reaction
AGROVOC Term:	Chikungunya virus
AGROVOC Term:	Glycoproteins
AGROVOC Term:	Physicochemical properties
Geographical Term:	Malaysia
Depositing User:	Ms. Suzila Mohamad Kasim
Last Modified:	28 Apr 2025 05:28
URI:	http://webagris.upm.edu.my/id/eprint/23817

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