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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doaj-89cce4c2f777435faf381a470604d0d72021-01-17T12:39:29ZengNature Publishing GroupScientific Reports2045-23222021-01-0111111110.1038/s41598-021-81026-9Comprehensive computational target fishing approach to identify Xanthorrhizol putative targetsMuhammad Shahid0Ahmad Azfaralariff1Douglas Law2Ahmed Abdulkareem Najm3Siti Aisyah Sanusi4Seng Joe Lim5Yew Hoong Cheah6Shazrul Fazry7Department of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaZACH Biotech Depot Private LimitedDepartment of Food Sciences, Faculty of Science and Technology, Universiti Kebangsaan MalaysiaAbstract 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.https://doi.org/10.1038/s41598-021-81026-9 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Muhammad Shahid Ahmad Azfaralariff Douglas Law Ahmed Abdulkareem Najm Siti Aisyah Sanusi Seng Joe Lim Yew Hoong Cheah Shazrul Fazry |
spellingShingle |
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 Scientific Reports |
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 Publishing Group |
series |
Scientific Reports |
issn |
2045-2322 |
publishDate |
2021-01-01 |
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. |
url |
https://doi.org/10.1038/s41598-021-81026-9 |
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