Metabolomics-based profiling with chemometric approach to identify bioactive compounds in Salacca zalacca fruits extracts and in silico molecular docking

Saleh, Mohammed S M and Siddiqui, Mohammad Jamshed Ahmad and Alshwyeh, Hussah Abdullah and Al-Mekhlafi, Nabil Ali and Mediani, Ahmed and Ibrahim, Zalikha and Ismail, Nor Hadiani and Kamisah, Yusof (2021) Metabolomics-based profiling with chemometric approach to identify bioactive compounds in Salacca zalacca fruits extracts and in silico molecular docking. Arabian Journal of Chemistry, 14 (4). pp. 1-12. ISSN 1878-5352

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Abstract

Salak (Salacca zalacca) is well-known as snake fruit and it is immensely studied for its antioxidative and antidiabetic active metabolites throughout the southeast Asian countries. However, there are many remaining unidentified metabolites due to very low abundance and natural variation, which need to be further explored. Nowadays mass spectrometry (MS/MS) facilitates the tentative identification of unknown compounds in the crude herbal extracts. This study described the metabolite profiling of hydroalcoholic extracts of S. zalacca analysed by LCQTOF- MS/MS. The 60% ethanolic extract exhibited the highest a-glucosidase inhibition and ferric reducing antioxidant power activities with IC50 of 15.94 mg/mL and 78.13 lg AAE/g, respectively. Multivariate data analysis (MVDA) by an orthogonal partial least-squares (OPLS) algorithm was conducted to correlate the a-glucosidase inhibition activity with the LC- QTOF-MS data. A total of 4 compounds were reported for first time in this fruit and identified based on the molecular mass and fragment ions. LC-QTOF-MS analysis indicated the presence of carexane I, 5-phenoxytetra zol-1-yl)-2,3,5,6-hexahydrofurofuran-3-ethylurea, 3-acetylphenoxy)-N-[(2)-1-amino-4-methyl-1-oxo pentan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide and Ethyl 4-[5-methyl-2-oxo-10,20,50,60,70,70 a-hexahydro-1H-spiro[indole-3,30-pyrrolizine]-20-ylamido] benzoate. Molecular docking of those compounds with the a–glucosidase enzyme was performed to confirm their antidiabetic potential. These bioactive compounds could be suggested as a-glucosidase inhibitors and functional food additives

Item Type:	Article (Journal)
Additional Information:	6804/88486
Uncontrolled Keywords:	Salacca zalacca: Metabolomics; Alpha Glucosidase; molecular docking
Subjects:	Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Pharmacy Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry
Depositing User:	Dr M Jamshed Siddiqui
Date Deposited:	22 Feb 2021 16:54
Last Modified:	28 May 2021 15:06
URI:	http://irep.iium.edu.my/id/eprint/88486

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