Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya ( Hylocereus undatus) )
文献类型：期刊论文
| 作者 | Asghar, Ali1; Shahid, Muhammad4; Gang, Peng1; Khan, Naveed Ahmad2; Fang, Qiao1; Li, Xinzheng3 |
| 刊名 | HELIYON
 |
| 出版日期 | 2024-04-30 |
| 卷号 | 10期号:8页码:13 |
| 关键词 | White pitaya Nutritional profile Antibacterial Antioxidant LC-MS/MS Molecular dynamics simulation |
| DOI | 10.1016/j.heliyon.2024.e29491 |
| 通讯作者 | Fang, Qiao(qiaofang@szpu.edu.cn) ; Li, Xinzheng(lixzh@qdio.ac.cn) |
| 英文摘要 | 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 mu g/mL. Both ET and AC fractions also displayed remarkable antioxidant activity, with MIC50 ranges of 3-39 mu 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. |
| WOS关键词 | PROTEIN |
| 资助项目 | Shenzhen Polytechnic University, China ; [CARS-32] |
| WOS研究方向 | Science & Technology - Other Topics |
| 语种 | 英语 |
| WOS记录号 | WOS:001296024500001 |
| 出版者 | CELL PRESS |
| 源URL | [http://ir.qdio.ac.cn/handle/337002/198060]  |
| 专题 | 中国科学院海洋研究所 |
| 通讯作者 | Fang, Qiao; Li, Xinzheng |
| 作者单位 | 1.Shenzhen Polytech Univ, Sch Food & Drug, Shenzhen 518055, Peoples R China 2.Istinye Univ, Fac Med, Dept Med Biol, TR-34010 Istanbul, Turkiye 3.Chinese Acad Sci, Inst Oceanol, Qingdao 266071, Peoples R China 4.Univ Kebangsaan Malaysia, Fac Sci & Technol, Dept Biol Sci & Biotechnol, Bangi 43600, Malaysia |
| 推荐引用方式 GB/T 7714 | Asghar, Ali,Shahid, Muhammad,Gang, Peng,et al. Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya ( Hylocereus undatus) )[J]. HELIYON,2024,10(8):13. |
| APA | Asghar, Ali,Shahid, Muhammad,Gang, Peng,Khan, Naveed Ahmad,Fang, Qiao,&Li, Xinzheng.(2024).Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya ( Hylocereus undatus) ).HELIYON,10(8),13. |
| MLA | Asghar, Ali,et al."Nutrition, phytochemical profiling, in vitro biological activities, and in silico studies of South Chinese white pitaya ( Hylocereus undatus) )".HELIYON 10.8(2024):13. |
入库方式： OAI收割
来源：海洋研究所
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