Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets

Abstract Xanthorrhizol (XNT), is a bioactive compound found in Curcuma xanthorrhiza Roxb. This study aimed to determine the potential targets of the XNT via computational target fishing method. This compound obeyed Lipinski’s and Veber’s rules where it has a molecular weight (MW) of 218.37 gmol-1, T...

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Autores principales:	Muhammad Shahid, Ahmad Azfaralariff, Douglas Law, Ahmed Abdulkareem Najm, Siti Aisyah Sanusi, Seng Joe Lim, Yew Hoong Cheah, Shazrul Fazry
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/89cce4c2f777435faf381a470604d0d7
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spelling	oai:doaj.org-article:89cce4c2f777435faf381a470604d0d72021-12-02T14:01:36ZComprehensive computational target fishing approach to identify Xanthorrhizol putative targets10.1038/s41598-021-81026-92045-2322https://doaj.org/article/89cce4c2f777435faf381a470604d0d72021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81026-9https://doaj.org/toc/2045-2322Abstract Xanthorrhizol (XNT), is a bioactive compound found in Curcuma xanthorrhiza Roxb. This study aimed to determine the potential targets of the XNT via computational target fishing method. This compound obeyed Lipinski’s and Veber’s rules where it has a molecular weight (MW) of 218.37 gmol-1, TPSA of 20.23, rotatable bonds (RBN) of 4, hydrogen acceptor and donor ability is 1 respectively. Besides, it also has half-life (HL) values 3.5 h, drug-likeness (DL) value of 0.07, oral bioavailability (OB) of 32.10, and blood–brain barrier permeability (BBB) value of 1.64 indicating its potential as therapeutic drug. Further, 20 potential targets were screened out through PharmMapper and DRAR-CPI servers. Co-expression results derived from GeneMANIA revealed that these targets made connection with a total of 40 genes and have 744 different links. Four genes which were RXRA, RBP4, HSD11B1 and AKR1C1 showed remarkable co-expression and predominantly involved in steroid metabolic process. Furthermore, among these 20 genes, 13 highly expressed genes associated with xenobiotics by cytochrome P450, chemical carcinogenesis and steroid metabolic pathways were identified through gene ontology (GO) and KEGG pathway analysis. In conclusion, XNT is targeting multiple proteins and pathways which may be exploited to shape a network that exerts systematic pharmacological effects.Muhammad ShahidAhmad AzfaralariffDouglas LawAhmed Abdulkareem NajmSiti Aisyah SanusiSeng Joe LimYew Hoong CheahShazrul FazryNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muhammad Shahid Ahmad Azfaralariff Douglas Law Ahmed Abdulkareem Najm Siti Aisyah Sanusi Seng Joe Lim Yew Hoong Cheah Shazrul Fazry Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
description	Abstract Xanthorrhizol (XNT), is a bioactive compound found in Curcuma xanthorrhiza Roxb. This study aimed to determine the potential targets of the XNT via computational target fishing method. This compound obeyed Lipinski’s and Veber’s rules where it has a molecular weight (MW) of 218.37 gmol-1, TPSA of 20.23, rotatable bonds (RBN) of 4, hydrogen acceptor and donor ability is 1 respectively. Besides, it also has half-life (HL) values 3.5 h, drug-likeness (DL) value of 0.07, oral bioavailability (OB) of 32.10, and blood–brain barrier permeability (BBB) value of 1.64 indicating its potential as therapeutic drug. Further, 20 potential targets were screened out through PharmMapper and DRAR-CPI servers. Co-expression results derived from GeneMANIA revealed that these targets made connection with a total of 40 genes and have 744 different links. Four genes which were RXRA, RBP4, HSD11B1 and AKR1C1 showed remarkable co-expression and predominantly involved in steroid metabolic process. Furthermore, among these 20 genes, 13 highly expressed genes associated with xenobiotics by cytochrome P450, chemical carcinogenesis and steroid metabolic pathways were identified through gene ontology (GO) and KEGG pathway analysis. In conclusion, XNT is targeting multiple proteins and pathways which may be exploited to shape a network that exerts systematic pharmacological effects.
format	article
author	Muhammad Shahid Ahmad Azfaralariff Douglas Law Ahmed Abdulkareem Najm Siti Aisyah Sanusi Seng Joe Lim Yew Hoong Cheah Shazrul Fazry
author_facet	Muhammad Shahid Ahmad Azfaralariff Douglas Law Ahmed Abdulkareem Najm Siti Aisyah Sanusi Seng Joe Lim Yew Hoong Cheah Shazrul Fazry
author_sort	Muhammad Shahid
title	Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
title_short	Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
title_full	Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
title_fullStr	Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
title_full_unstemmed	Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
title_sort	comprehensive computational target fishing approach to identify xanthorrhizol putative targets
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/89cce4c2f777435faf381a470604d0d7
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Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets

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