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.

Details

Title
Comprehensive computational target fishing approach to identify Xanthorrhizol putative targets
Author
Shahid, Muhammad 1 ; Azfaralariff Ahmad 1 ; Law, Douglas 1 ; Najm, Ahmed Abdulkareem 1 ; Sanusi, Siti Aisyah 1 ; Lim, Seng Joe 2 ; Cheah, Yew Hoong 3 ; Shazrul, Fazry 4 

 Universiti Kebangsaan Malaysia, Department of Food Sciences, Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557) 
 Universiti Kebangsaan Malaysia, Department of Food Sciences, Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557); Universiti Kebangsaan Malaysia, Innovative Center for Confectionery Technology (MANIS), Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557) 
 ZACH Biotech Depot Private Limited, Cheras, Malaysia (GRID:grid.412113.4) 
 Universiti Kebangsaan Malaysia, Department of Food Sciences, Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557); Universiti Kebangsaan Malaysia, Innovative Center for Confectionery Technology (MANIS), Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557); Universiti Kebangsaan Malaysia, Tasik Chini Research Center, Faculty of Science and Technology, Bangi, Malaysia (GRID:grid.412113.4) (ISNI:0000 0004 1937 1557) 
Publication year
2021
Publication date
2021
Publisher
Nature Publishing Group
e-ISSN
20452322
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2478165248
Copyright
© The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.