{"title":"通过植物化学分析、抗脂肪酶作用和综合分子研究探索瞻博树提取物","authors":"","doi":"10.1016/j.procbio.2024.08.020","DOIUrl":null,"url":null,"abstract":"<div><p>Lipase inhibitors are used in the treatment of candidiasis, obesity, and acne problems. Therefore, the investigation of new natural lipase inhibitors has generated great interest. <em>Juniperus phoenicea</em> is a small Mediterranean tree considered an important medicinal plant. Through this work, we investigated the composition and inhibition effect of <em>J. phoenicea</em> extract on <em>Candida rugosa</em> and human lipases; and we analyzed the interactions between detected compounds and lipases using molecular docking, ADME-T, and dynamic studies. We extracted the secondary metabolites from the plant aerial parts and tested their activities against lipase. We examined major components of <em>J. phoenicea</em>, using Autodock vina for molecular docking, Desmond from Schrodinger suite 2021–1 for dynamics, and evaluating its drug-likeness and toxicity properties using ADMET webserver. We found that the IC<sub>50</sub> values of ethyl acetate and methanol extracts are 1.33±0.10 and 1.731 mg/mL. Using HPLC quantitative analysis we identified in ethyl acetate extract the following phenolic compounds <strong>gallic acid, rutin, apigenin-7-O-glucoside, cinnamic acid,</strong> and <strong>quercetin</strong>. The complex apigenin-7-O-glucoside-lipase is stabilized by <strong>four</strong> hydrogen bonds and hydrophobic interactions, and the binding energy equals <strong>-10 Kcal/mol</strong>, which is better than the interactions saved for orlistat. Dynamic Simulation demonstrated better stability in the ligand-protein complex apigenin-7-O-glucoside-1lpb within 100 ns than the orlistat-1lpb complex. This study is <strong>described in this work for the first time</strong>. The results indicated that apigenin-7-O-glucoside from <em>J. phoenicea</em> L could be a good choice to develop a new drug candidate against candidiasis, obesity, and other lipase-related diseases.</p></div>","PeriodicalId":20811,"journal":{"name":"Process Biochemistry","volume":null,"pages":null},"PeriodicalIF":3.7000,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring Juniperus phoenicea L extract through phytochemical analysis, anti-lipase effects, and comprehensive molecular studies\",\"authors\":\"\",\"doi\":\"10.1016/j.procbio.2024.08.020\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Lipase inhibitors are used in the treatment of candidiasis, obesity, and acne problems. Therefore, the investigation of new natural lipase inhibitors has generated great interest. <em>Juniperus phoenicea</em> is a small Mediterranean tree considered an important medicinal plant. Through this work, we investigated the composition and inhibition effect of <em>J. phoenicea</em> extract on <em>Candida rugosa</em> and human lipases; and we analyzed the interactions between detected compounds and lipases using molecular docking, ADME-T, and dynamic studies. We extracted the secondary metabolites from the plant aerial parts and tested their activities against lipase. We examined major components of <em>J. phoenicea</em>, using Autodock vina for molecular docking, Desmond from Schrodinger suite 2021–1 for dynamics, and evaluating its drug-likeness and toxicity properties using ADMET webserver. We found that the IC<sub>50</sub> values of ethyl acetate and methanol extracts are 1.33±0.10 and 1.731 mg/mL. Using HPLC quantitative analysis we identified in ethyl acetate extract the following phenolic compounds <strong>gallic acid, rutin, apigenin-7-O-glucoside, cinnamic acid,</strong> and <strong>quercetin</strong>. The complex apigenin-7-O-glucoside-lipase is stabilized by <strong>four</strong> hydrogen bonds and hydrophobic interactions, and the binding energy equals <strong>-10 Kcal/mol</strong>, which is better than the interactions saved for orlistat. Dynamic Simulation demonstrated better stability in the ligand-protein complex apigenin-7-O-glucoside-1lpb within 100 ns than the orlistat-1lpb complex. This study is <strong>described in this work for the first time</strong>. The results indicated that apigenin-7-O-glucoside from <em>J. phoenicea</em> L could be a good choice to develop a new drug candidate against candidiasis, obesity, and other lipase-related diseases.</p></div>\",\"PeriodicalId\":20811,\"journal\":{\"name\":\"Process Biochemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-08-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Process Biochemistry\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1359511324002861\",\"RegionNum\":3,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMISTRY & MOLECULAR BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Process Biochemistry","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1359511324002861","RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
Exploring Juniperus phoenicea L extract through phytochemical analysis, anti-lipase effects, and comprehensive molecular studies
Lipase inhibitors are used in the treatment of candidiasis, obesity, and acne problems. Therefore, the investigation of new natural lipase inhibitors has generated great interest. Juniperus phoenicea is a small Mediterranean tree considered an important medicinal plant. Through this work, we investigated the composition and inhibition effect of J. phoenicea extract on Candida rugosa and human lipases; and we analyzed the interactions between detected compounds and lipases using molecular docking, ADME-T, and dynamic studies. We extracted the secondary metabolites from the plant aerial parts and tested their activities against lipase. We examined major components of J. phoenicea, using Autodock vina for molecular docking, Desmond from Schrodinger suite 2021–1 for dynamics, and evaluating its drug-likeness and toxicity properties using ADMET webserver. We found that the IC50 values of ethyl acetate and methanol extracts are 1.33±0.10 and 1.731 mg/mL. Using HPLC quantitative analysis we identified in ethyl acetate extract the following phenolic compounds gallic acid, rutin, apigenin-7-O-glucoside, cinnamic acid, and quercetin. The complex apigenin-7-O-glucoside-lipase is stabilized by four hydrogen bonds and hydrophobic interactions, and the binding energy equals -10 Kcal/mol, which is better than the interactions saved for orlistat. Dynamic Simulation demonstrated better stability in the ligand-protein complex apigenin-7-O-glucoside-1lpb within 100 ns than the orlistat-1lpb complex. This study is described in this work for the first time. The results indicated that apigenin-7-O-glucoside from J. phoenicea L could be a good choice to develop a new drug candidate against candidiasis, obesity, and other lipase-related diseases.
期刊介绍:
Process Biochemistry is an application-orientated research journal devoted to reporting advances with originality and novelty, in the science and technology of the processes involving bioactive molecules and living organisms. These processes concern the production of useful metabolites or materials, or the removal of toxic compounds using tools and methods of current biology and engineering. Its main areas of interest include novel bioprocesses and enabling technologies (such as nanobiotechnology, tissue engineering, directed evolution, metabolic engineering, systems biology, and synthetic biology) applicable in food (nutraceutical), healthcare (medical, pharmaceutical, cosmetic), energy (biofuels), environmental, and biorefinery industries and their underlying biological and engineering principles.