Chemometric assisted green extraction of tyrosinase inhibitor from Durio zibethinus rind for skin whitening agents in cosmetic products

IF 3.4 3区工程技术 Q2 CHEMISTRY, PHYSICAL Journal of Supercritical Fluids Pub Date : 2024-08-26 DOI:10.1016/j.supflu.2024.106393

Sofiyyah Ismail , Erna Normaya , Syamimi Sulfiza Shamsuri , Anwar Iqbal , Mohd Bijarimi Mat Piah , Sharifuddin Md Zain , Mohammad Norazmi Ahmad

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Abstract

Cosmetics typically contain artificial substances that could be harmful to people's health. Extended usage and exposure to these harmful substances are frequently linked to a number of negative impacts and illnesses. This study processed a Durio zibethinus rind, rich in natural antityrosinase properties, with a chemometric-assisted green extraction system. The TPC value was obtained at the optimum conditions (34.4 MPa, 62°C, and 86 min). GC-MS and FTIR spectroscopy were performed to identify the phenolic compounds and their functional group, respectively. The optimized extract contains 77 % of the mushroom tyrosinase activity. PCA shows that aspidospermidin-17-ol,1-acetyl-19,21-apoxy-15,16-dimethoxy- (AP) resembles the similar cluster with hydroquinone. COSMO-RS was used to investigate the extraction mechanism of CO₂ and AP during the SFE process. DFT and molecular docking were used to calculate the chemical reactivity and explain the tyrosinase inhibition mechanism, respectively. ADME-Tox and OSIRIS Property Explorer showed no violation of Lipinski’s rule, and toxicity with AP. In conclusion, a high-value, natural and safe cosmetic ingredient (AP) for cosmetopea was discovered using an innovative green extraction system.

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化学计量学辅助绿色提取 Durio zibethinus 外皮中的酪氨酸酶抑制剂，用于化妆品中的皮肤美白剂

化妆品通常含有可能对人体健康有害的人工物质。长期使用和接触这些有害物质往往与一系列负面影响和疾病有关。本研究采用化学计量学辅助绿色萃取系统处理了富含天然抗酪氨酸酶特性的 Durio zibethinus 外皮。在最佳条件（34.4 兆帕、62°C 和 86 分钟）下获得了 TPC 值。气相色谱-质谱（GC-MS）和傅立叶变换红外光谱（FTIR）分别用于鉴定酚类化合物及其官能团。优化后的提取物含有 77% 的蘑菇酪氨酸酶活性。PCA 显示，aspidospermidin-17-ol,1-acetyl-19,21-apoxy-15,16-dimethoxy-（AP）与对苯二酚类似。利用 COSMO-RS 研究了 SFE 过程中 CO2 和 AP 的萃取机理。DFT 和分子对接分别用于计算化学反应性和解释酪氨酸酶抑制机制。ADME-Tox 和 OSIRIS Property Explorer 显示，AP 没有违反利宾斯基规则，也没有毒性。总之，利用创新的绿色提取系统发现了一种高价值、天然、安全的化妆品成分（AP）。

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来源期刊

Journal of Supercritical Fluids 工程技术-工程：化工

CiteScore

7.60

自引率

10.30%

发文量

236

审稿时长

56 days

期刊介绍： The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics. Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.