Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus)

Basit Öğe Kaydı
dc.contributor.authorAsghar, A.
dc.contributor.authorShahid, M.
dc.contributor.authorGang, P.
dc.contributor.authorKhan, N.A.
dc.contributor.authorFang, Q.
dc.contributor.authorXinzheng, L.
dc.date.accessioned2024-05-19T14:33:20Z
dc.date.available2024-05-19T14:33:20Z
dc.date.issued2024
dc.departmentİstinye Üniversitesien_US
dc.description.abstractBackground: White pitaya, a popular tropical fruit, is known for its high nutritional value. It is commercially cultivated worldwide for its potential use in the food and pharmaceutical industries. This study aims to assess the nutritional and phytochemical contents and biological potential of the South Chinese White Pitaya (SCWP) peel, flesh, and seed extracts. Methods: Extract fractions with increasing polarity (ethyl acetate < acetone < ethanol < methanol < aqueous) were prepared. Antibacterial potential was tested against multidrug-resistant (MDR) bacteria, and antioxidant activity was determined using, 2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2?-Azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) (ABTS) radical scavenging assays, and cytotoxic activity against human keratinocyte cells using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay. Pharmacological screening and molecular docking simulations were conducted to identify potential antibacterial compounds with druggable characteristics. Molecular dynamics simulation (MDS) was employed to validate the binding stability of the promising ligand-protein complexes. Results: All parts of the fruit exhibited a substantial amount of crucial nutrients (minerals, sugars, proteins, vitamins, and fatty acids). The ethanol (ET) and acetone (AC) fractions of all samples demonstrated notable inhibitory effects against tested MDR bacteria, with MIC50 ranges of 74–925 ?g/mL. Both ET and AC fractions also displayed remarkable antioxidant activity, with MIC50 ranges of 3–39 ?g/mL. Cytotoxicity assays on HaCaT cells revealed no adverse effects from the crude extract fractions. LC-MS/MS analyses identified a diverse array of compounds, known and unknown, with antibacterial and antioxidant activities. Molecular docking simulations and pharmacological property screening highlighted two active compounds, baicalein (BCN) and lenticin (LTN), showing strong binding affinity with selected target proteins and adhering to pharmacological parameters. MDS indicated a stable interaction between the ligands (BCN and LTN) and the receptor proteins over a 100-ns simulation period. Conclusion: Our study provides essential information on the nutritional profile and pharmacological potential of the peel, flesh, and seeds of SCWP. Furthermore, our findings contribute to the identification of novel antioxidants and antibacterial agents that could be capable of overcoming the resistance barrier posed by MDR bacteria. © 2024 The Authorsen_US
dc.description.sponsorshipShenzhen Polytechnic, SZPT: 518055en_US
dc.description.sponsorshipThe research was funded by the earmarked fund for CARS-32, China, and Shenzhen Polytechnic University, China, 518055.en_US
dc.identifier.doi10.1016/j.heliyon.2024.e29491
dc.identifier.issn2405-8440
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85190552193en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.heliyon.2024.e29491
dc.identifier.urihttps://hdl.handle.net/20.500.12713/4191
dc.identifier.volume10en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.relation.ispartofHeliyonen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmz20240519_kaen_US
dc.subjectAntibacterialen_US
dc.subjectAntioxidanten_US
dc.subjectLc-Ms/Msen_US
dc.subjectMolecular Dynamics Simulationen_US
dc.subjectNutritional Profileen_US
dc.subjectWhite Pitayaen_US
dc.titleNutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus)en_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu