Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus)
Background: 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 S...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-04-01
|
| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844024055221 |
| _version_ | 1797200821413216256 |
|---|---|
| author | Ali Asghar Muhammad Shahid Peng Gang Naveed Ahmad Khan Qiao Fang Li Xinzheng |
| author_facet | Ali Asghar Muhammad Shahid Peng Gang Naveed Ahmad Khan Qiao Fang Li Xinzheng |
| author_sort | Ali Asghar |
| collection | DOAJ |
| description | Background: 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 μg/mL. Both ET and AC fractions also displayed remarkable antioxidant activity, with MIC50 ranges of 3–39 μg/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. |
| first_indexed | 2024-04-24T07:37:44Z |
| format | Article |
| id | doaj.art-c84fd7d420af4cd8b6492439603a35f9 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-24T07:37:44Z |
| publishDate | 2024-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-c84fd7d420af4cd8b6492439603a35f92024-04-20T04:17:36ZengElsevierHeliyon2405-84402024-04-01108e29491Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus)Ali Asghar0Muhammad Shahid1Peng Gang2Naveed Ahmad Khan3Qiao Fang4Li Xinzheng5School of Food and Drug, Shenzhen Polytechnic University, Shenzhen, 518055, ChinaDepartment of Biological Sciences and Biotechnology, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600, MalaysiaSchool of Food and Drug, Shenzhen Polytechnic University, Shenzhen, 518055, ChinaDepartment of Medical Biology, Faculty of Medicine, Istinye University, Istanbul, 34010, TurkeySchool of Food and Drug, Shenzhen Polytechnic University, Shenzhen, 518055, China; Corresponding authorInstitute of Oceanology, Chinese Academy of Sciences, Qingdao, 266071, China; Corresponding author.Background: 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 μg/mL. Both ET and AC fractions also displayed remarkable antioxidant activity, with MIC50 ranges of 3–39 μg/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.http://www.sciencedirect.com/science/article/pii/S2405844024055221White pitayaNutritional profileAntibacterialAntioxidantLC-MS/MSMolecular dynamics simulation |
| spellingShingle | Ali Asghar Muhammad Shahid Peng Gang Naveed Ahmad Khan Qiao Fang Li Xinzheng Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) Heliyon White pitaya Nutritional profile Antibacterial Antioxidant LC-MS/MS Molecular dynamics simulation |
| title | Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) |
| title_full | Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) |
| title_fullStr | Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) |
| title_full_unstemmed | Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) |
| title_short | Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya (Hylocereus undatus) |
| title_sort | nutrition phytochemical profiling in vitro biological activities and in silico studies of south chinese white pitaya hylocereus undatus |
| topic | White pitaya Nutritional profile Antibacterial Antioxidant LC-MS/MS Molecular dynamics simulation |
| url | http://www.sciencedirect.com/science/article/pii/S2405844024055221 |
| work_keys_str_mv | AT aliasghar nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus AT muhammadshahid nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus AT penggang nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus AT naveedahmadkhan nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus AT qiaofang nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus AT lixinzheng nutritionphytochemicalprofilinginvitrobiologicalactivitiesandinsilicostudiesofsouthchinesewhitepitayahylocereusundatus |