scholarly journals SwissADME predictions of pharmacokinetics and drug-likeness properties of small molecules present in Spirulina platensis

2021 ◽  
Vol 890 (1) ◽  
pp. 012021
Author(s):  
P H Riyadi ◽  
Romadhon ◽  
I D Sari ◽  
R A Kurniasih ◽  
T W Agustini ◽  
...  
Keyword(s):  
Biological Activity ◽  
Ethyl Ester ◽  
Spirulina Platensis ◽  
Octadecenoic Acid ◽  
Acid Ethyl Ester ◽  
Accurate Method ◽  
Ethyl Linoleate ◽  
Gas Chromatography Mass Spectrometry ◽  
Dodecanoic Acid ◽  
Chemical Profiles

Abstract Spirulina platensis is a microalga that is easy to cultivate. Spirulina platensis contains high antioxidants sourced from chemical compounds. Antioxidants can protect against oxidative stress and degenerative diseases. This study aimed to evaluate the chemical profiles of S. platensis using Gas Chromatography-Mass Spectrometry (GC-MS) and predict its biological activity using computational analysis (Absorption, Distribution, Metabolism, Excretion) using SwissADME. The GC-MS analysis of S. platensis extracts yielded twenty-four compounds. Spirulina platensis extracts contain twelve compounds with percentage more than 1%, namely Dodecanoic acid, ethyl ester (27.71%); Ethyl linoleate (19.47%); Octadecenamide (10.99%); Octadecane (9.02%); Methyl gamma-linolenoate (8.04%); 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- (6.92%); Neophytadiene (3.21%); Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (2.68%); Ethyl 9-hexadecenoate (2.05%); 9-Octadecenoic acid (Z)- (1.47%); 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (1,44%); 9-Octadecenamide (1.15%); and 2-Hexadecene, 3,7,11,15-Tetramethyl-2-hexadecene- 1-ol (1%). The dominant compound was dodecanoic acid, ethyl ester. The potential biological activity of dodecanoic acid, ethyl ester, is antimicrobial, antioxidant, anti-cancer, anti-candida, mycelial growth inhibition. All compounds in the extract of S platensis met the druglikeness according to Lipisnki’s rules using SwissADME. SwissADME emerged to be simple, robust and accurate method to understand the ADME properties of the compounds present in Spirulina platensis phytoconstituents. The ADME analysis results indicated that S. platensis extracts could be developed as traditional medicine and nutraceutical products.

scholarly journals Phytochemical Screening and Identification of Bioactive Constituents of the Chloroform Extract of Icacina trichantha Tuber Peel Oliv

2021 ◽  
Vol 25 (7) ◽  
pp. 1115-1120
Author(s):  
O.U. Akoh ◽  
O.M. Mac-Kalunta
Keyword(s):  
Biological Activity ◽  
Ethyl Ester ◽  
Acid Ethyl Ester ◽  
Chloroform Extract ◽  
Dodecanoic Acid ◽  
Phytochemical Screening ◽  
Bioactive Constituents ◽  
Herbal Treatment ◽  
Screening And Identification

This study was carried out to identify the bioactive constituents of the tuber peels of Icacina trichanthalinna of the Icacinales family. This plant is basically selected due to its widespread use in herbal treatment. Nine compounds were identified in the chloroform extract of the tuber peel. Undecane (43.254%),2-hexanone (23.299%), Dodecanoic acid ethyl ester (6.244%) and 9-octadecynoic acid (5.915%) appeared to be the most prevailing compounds and they are known to possess antibacterial, antiviral, antioxidant, antimycobacterial, hypercholesterolemic activities. Also identified was triarachine which has been reported to have some biological activity.

Study on Medicinal Properties of Red 1%NaOH Extractives of Castanopsis Fissa Wood by GC/MS

2008 ◽  
Vol 575-578 ◽  
pp. 1272-1275
Author(s):  
Zhong Feng Zhang ◽  
Wan Xi Peng ◽  
Kai Fu Li ◽  
Qing Zhi Ma
Keyword(s):  
Methyl Ester ◽  
Ethyl Ester ◽  
Octadecenoic Acid ◽  
Acid Methyl Ester ◽  
Acid Ethyl Ester ◽  
Ethyl Linoleate ◽  
Chemical Components ◽  
Hexadecanoic Acid ◽  
Acid Methyl ◽  
Medicinal Properties

The chemical components of red 1%NaOH extractives of Castanopsis fissa wood chips were separated and identified by GC/MS after enriching and dissolving in benzene-methanol. Relative content of each component was determined by area normalization. 24 compounds representing 71.87 % of the extractives were identified. The most abundant constituents were hexadecanoic acid,methyl ester(17.08%), 9-octadecenoic acid (z)-,methyl ester (cas) (15.08%), 2,3-diphenyl-5-(3-methoxyphenyl)pyrrole(7.05%), hexadecanoic acid,ethyl ester (cas) (7.02%), 9,12-octadecadienoic acid (z,z)-,methyl ester(4.82%), 9-octadecenoic acid (z)-,ethyl ester (cas) (4.70%), octadecanoic acid,methyl ester(2.66%), 10-methoxy-nb-à-methylcorynantheol(1.90%), di-(9-octadecenoyl)-glycerol(1.70%),ethyl linoleate(1.09%), 9-octadecenoic acid (z)-,methyl ester (cas) (1.03%), eicosanoic acid,methyl ester(1.01%), and so on.

Determination of Chemical Components of Red 1%NaOH Extractives of E. Urograndis Wood by GC-MS

2008 ◽  
Vol 575-578 ◽  
pp. 1325-1328
Author(s):  
Wan Xi Peng ◽  
Kai Fu Li ◽  
Dang Quan Zhang ◽  
Yi Qiang Wu
Keyword(s):  
Methyl Ester ◽  
Ethyl Ester ◽  
Octadecenoic Acid ◽  
Pollution Prevention ◽  
Acid Methyl Ester ◽  
Acid Ethyl Ester ◽  
Ethyl Linoleate ◽  
Chemical Components ◽  
Hexadecanoic Acid ◽  
Acid Methyl

The extractives from the fresh E. urograndis wood were obtained through red 1%NaOH solution. The chemical components for the extractives were identified by GC-MS. Relative content of each chemical component was determined by area normalization. Ninteen kinds of compounds representing 52.99% of the extractives which take on 36 peaks were identified. The result showed that the principal constituents were 9-octadecenoic acid (z)-, methyl ester (cas) (11.34%), 3-diphenyl-5-(3-methoxyphenyl)pyrrole(10.77%), hexadecanoic acid, methyl ester (cas) (6.23%), 9,12-octadecadienoic acid (z,z)-, methyl ester(6.16%), 9-octadecenoic acid (z)-, ethyl ester (cas) (3.17%), di-(9-octadecenoyl)-glycerol(3.14%), hexadecanoic acid, ethyl ester (cas) (1.93%), ethyl linoleate(1.81%), 3-acetoxychol-5-ene(1.62%), ethyl linoleate(1.60%), octadecanoic acid, methyl ester(1.05%)and so on. Therefore, this result reported in the present study for the first time provides the scientific basis for the further exploitation and development of E. urograndis wood. At the same time, the pollution prevention of the waste water of paper mill, wood industry would being realized from the results.

scholarly journals Isolation of Compounds from Sargassum wightii by GCMS and the Molecular Docking against Anti-Inflammatory Marker COX2

2016 ◽  
Vol 63 ◽  
pp. 1-12 ◽  
Author(s):  
P. Balachandran ◽  
Varadarajan Parthasarathy ◽  
T.V. Ajay Kumar
Keyword(s):  
Molecular Docking ◽  
Ethyl Ester ◽  
Inflammatory Marker ◽  
Octadecenoic Acid ◽  
Acid Ethyl Ester ◽  
Data Bank ◽  
Biologically Active ◽  
Sargassum Wightii ◽  
Anti Inflammatory ◽  
Inflammatory Action

The study focused on the molecular docking of GC-MS isolated compounds from theSargassum wightiiagainst inflammatory marker Cycloxigenase-2 (COX2). Seven compounds isolated by GC-MS were tested for their anti-inflammatory action using insilico analysis. The crystal structure obtained from the protein data bank was docked against seven compounds and the glide score as well as glide energy were determined using Schrödinger Maestro software (version 2013.1). The results of molecular docking showed that out of the seven bioactive compounds tested, methyl salicylate, benzoic acid, 2-hydroxy-,ethyl ester, diethyl phthalate, hexadecanoic acid, ethyl ester and (E) -9-octadecenoic acid ethyl ester were effectively inhibited the COX2 protein. The ADME properties of the compounds analyzed using Qikprop version 3.6 software of Schrodinger suite and the results showed that all the compounds were biologically active and the scores were within the acceptable range. This study revealed that the possibility of using these compounds against COX2 to treat inflammation.

scholarly journals Ultrasound affects the selectivity and activity of immobilized lipases applied to fatty acid ethyl ester synthesis

2019 ◽  
Vol 42 ◽  
pp. e46582 ◽  
Author(s):  
José Carlos Quilles Junior ◽  
Ana Lucia Ferrarezi ◽  
Janaina Pires Borges ◽  
Jessika Souza Rossi ◽  
Daniela Alonso Bocchini ◽  
...  
Keyword(s):  
Fatty Acid ◽  
Ethyl Ester ◽  
Acid Ethyl Ester ◽  
Fatty Acid Ethyl Ester ◽  
Ethyl Linoleate ◽  
Biodiesel Production ◽  
Novozym 435 ◽  
Thermomyces Lanuginosus ◽  
Ethyl Palmitate ◽  
Immobilized Lipases

Hydrophobic carriers can be used to improve the activity, stability and other properties of enzymes. Physical agents, like ultrasound, may also contribute to improving the dispersion and collision of the reagent molecules, decreasing the reaction time and intensifying the catalytic process. However, its effect on the enzyme activity and reaction selectivity is still not entirely understood. Here, enzyme modulation of immobilized lipases was studied under pulsed ultrasound irradiation in fatty acid ethyl ester (FAEE) synthesis for biodiesel production. Novozym 435® and two commercial lipases from Thermomyces lanuginosus and Rhizomucor miehei, immobilized on Octadecyl-Sepabeads were used as a biocatalyst in the transesterification reaction of vegetable oils and ethanol. The use of ultrasound associated with catalysis by the Novozym 435 increased the production of FAEE by about three times (from 8.9 to 26.4%) using soybean oil and changes were observed in the profile of the products. From the sonicated reaction, ethyl-palmitate production decreased from 23.4 to 11.7%, while the ethyl-linoleate content rose from 47.5 to 59.2%. On the other hand, the T. lanuginosus lipase was less affected by sonication with the overall production of FAEE increasing from 17.2 to 24.1%, with ethyl-palmitate and ethyl-linoleate content changing from 16.2 to 17.5% and 55.0 to 47.8%, respectively. Although the changes in the production yield are not too high, the main idea here was to show that ultrasound modulates the lipase activity as well as its respective selectivity. Thus, ultrasound, is responsible for changing the ethyl ester production, which can be applied to many other biochemical processes to improve or modulate their synthesis yield.

scholarly journals Enhanced Production of Fatty Acid Ethyl Ester with Engineered fabHDG Operon in Escherichia coli

2019 ◽  
Vol 7 (11) ◽  
pp. 552 ◽  
Author(s):  
Ziaur Rahman ◽  
Bong Hyun Sung ◽  
Javed Nawab ◽  
Muhammad Faisal Siddiqui ◽  
Abid Ali ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Fatty Acid ◽  
Ethyl Ester ◽  
Feedback Inhibition ◽  
Acid Ethyl Ester ◽  
Fatty Acid Ethyl Ester ◽  
Fatty Acyl ◽  
Dodecanoic Acid ◽  
E Coli ◽  
Enhanced Production

Biodiesel, or fatty acid ethyl ester (FAEE), is an environmentally safe, next-generation biofuel. Conventionally, FAEE is produced by the conversion of oil/fats, obtained from plants, animals, and microorganisms, by transesterification. Recently, metabolic engineering of bacteria for ready-to-use biodiesel was developed. In Escherichia coli, it is produced by fatty acyl-carrier proteins and ethanol, with the help of thioesterase (TesB) and wax synthase (WS) enzymes. One of the foremost barriers in microbial FAEE production is the feedback inhibition of the fatty acid (FA) operon (fabHDG). Here, we studied the effect of biodiesel biosynthesis in E. coli with an engineered fabHDG operon. With a basic FAEE producing BD1 strain harboring tes and ws genes, biodiesel of 32 mg/L were produced. Optimal FAEE biosynthesis was achieved in the BD2 strain that carries an overexpressed operon (fabH, fabD, and fabG genes) and achieved up to 1291 mg/L of biodiesel, a 40-fold rise compared to the BD1 strain. The composition of FAEE obtained from the BD2 strain was 65% (C10:C2, decanoic acid ethyl ester) and 35% (C12:C2, dodecanoic acid ethyl ester). Our findings indicate that overexpression of the native FA operon, along with FAEE biosynthesis enzymes, improved biodiesel biosynthesis in E. coli.

scholarly journals CHEMICAL COMPOUNDS AND BIOLOGICAL ACTIVITY OF AN EXTRACT FROM BOUGAINVILLEA X BUTTIANA (VAR. ROSE) HOLTTUM AND STANDL

2017 ◽  
Vol 9 (3) ◽  
pp. 42 ◽  
Author(s):  
Rigoberto Villanueva Guerrero ◽  
Rodolfo Abarca Vargas ◽  
Vera L. Petricevich
Keyword(s):  
Ethyl Ester ◽  
Acid Ethyl Ester ◽  
Gas Chromatography Mass Spectrometry ◽  
Total Phenolic ◽  
Paw Edema ◽  
Hexadecanoic Acid ◽  
Phenolic Contents ◽  
Total Phenolic Contents ◽  
Anti Oxidant ◽  
Anti Inflammatory

Objective: A Bougainvillea x buttiana (var. Rose) Holttum and Standl extract (BxbREE) was prepared and its chemical composition, antioxidant and anti-inflammatory activity were evaluated.Methods: For the analyses of the phytochemical compounds present in BxbREE extract, gas chromatography-mass spectrometry (GC/MS) was used. To explore the anti-oxidant, anti-inflammatory activities, total phenolic contents, carbohydrates, lipids and carrageenan-induce paw edema models, respectively, were used. For in vivo experiments, the extract was orally, intraperitoneally and/or subcutaneously administered at doses of 0.04, 0.4, 4 and 40 mg/kg.Results: GC/MS analyses showed the presence of 7 compounds, including 2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)-(1.19%); 2-Methoxy-4-vinylphenol (0.22%); 3-O-Methyl-d-glucose (92.14%); n-Hexadecanoic acid (0.76%); Hexadecanoic acid, ethyl ester (1.17%); 9,12-octadecadienoic acid, ethyl ester (1.93%); and 9,12,15-Octadecatrienoic acid, ethyl ester (Z,Z,Z) (2.59%). Phytochemical qualitative analysis showed the presence of total phenolic contents at 320 mg of Gallic acid Equivalent/gram of dried extract (GA-Eq/g extract); carbohydrates 5.18 mg/ml and lipids 13.88 mg/ml. In accordance the structures the major compound was 3-O-Methyl-d-glucose. Our results also clearly indicate that BxbREE decreases inflammation in BALB/c mice as a subplantar injection of carrageenan-induced paw edema. The extract presented a potent dose-dependent inhibitory effect. The edema inhibition percentage was significantly lower in groups of animals treated with BxbREE by via intraperitoneal or subcutaneous when compared with those results obtained for groups treated by orally administration (p<0.001).Conclusion: In conclusion, this study established the anti-oxidant and anti-inflammatory activities of Bougainvillea x buttiana (var. Rose); also, this extract could be considered to be a natural anti-oxidant agent that represents an anti-inflammatory remedy.

ChemInform Abstract: Synthesis and Biological Activity of (6-Phenoxy-1-pyrimidinylthio)acetic Acid Ethyl Ester.

ChemInform ◽  
1990 ◽  
Vol 21 (5) ◽  
Author(s):  
P. I. VAINILAVICHYUS ◽  
V.-S. M. ROCHKA ◽  
V. YU. SYADYARYAVICHYUTE ◽  
A. A. DENENE ◽  
A. B. BEGANSKENE ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Biological Activity ◽  
Ethyl Ester ◽  
Acid Ethyl Ester

scholarly journals (E)-9-Octadecenoic Acid Ethyl Ester Derived from Lotus Seedpod Ameliorates Inflammatory Responses by Regulating MAPKs and NF-κB Signalling Pathways in LPS-Induced RAW264.7 Macrophages

2022 ◽  
Vol 2022 ◽  
pp. 1-9
Author(s):  
Chuanqi Xie ◽  
Shufen Wang ◽  
Mingyuan Cao ◽  
Wei Xiong ◽  
Lei Wu
Keyword(s):  
Nitric Oxide ◽  
Ethyl Ester ◽  
Inflammatory Responses ◽  
Octadecenoic Acid ◽  
Acid Ethyl Ester ◽  
Signalling Pathways ◽  
Mrna Levels ◽  
Raw264.7 Macrophages ◽  
Anti Inflammatory ◽  
Lotus Seedpod

Inflammation is generally considered a key risk factor in the progress of several chronic diseases, such as arthritis, gastritis, and hepatitis. Natural products with anti-inflammatory ability have played a great role in the process of overcoming these inflammatory diseases. In this study, we evaluated the anti-inflammatory activities of ten natural compounds derived from lotus seedpod and discovered (E)-9-octadecenoic acid ethyl ester (E9OAEE) inhibited the production of nitric oxide (NO) optimally in lipopolysaccharide (LPS)-induced RAW264.7 macrophages. Furthermore, we explored the effects of E9OAEE on inflammatory responses and the underlying mechanisms in LPS-induced RAW264.7 macrophages. The results indicated that E9OAEE significantly suppressed the production of NO, prostaglandin E2 (PGE2), and tumour necrosis factor-α (TNFα) in a dose-dependent manner. The protein expression and mRNA levels of inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX2) were inhibited by pretreatment of E9OAEE. Furthermore, E9OAEE restrained the phosphorylation of mitogen-activated protein kinase (MAPKs) family members, ERK, P38, and JNK stimulated by LPS-treated for 30 min and prevented the nuclear translocation of nuclear factor-kappa B (NF-κB) prompted by LPS-treated for 6 h in RAW264.7 macrophages. Taken together, we discovered an anti-inflammatory component from lotus seedpod and identified E9OAEE attenuated the inflammatory response in LPS-induced RAW264.7 macrophages probably by regulating the activation of MAPKs and NF-κB signalling pathways, which would provide some base for the development of new anti-inflammatory drugs.

scholarly journals GAS CHROMATOGRAPHY-MASS SPECTROSCOPY STUDIES ON ETHANOLIC EXTRACT OF DRIED LEAVES OF CATHARANTHUS ROSEUS

2018 ◽  
Vol 11 (6) ◽  
pp. 336 ◽  
Author(s):  
Gaurav M Doshi ◽  
Bernadette D Matthews ◽  
Pratip K Chaskar
Keyword(s):  
Gas Chromatography ◽  
Ethyl Ester ◽  
Catharanthus Roseus ◽  
Research Work ◽  
Acid Ethyl Ester ◽  
Ethanolic Extract ◽  
Soxhlet Extraction ◽  
Gas Chromatography Mass Spectrometry ◽  
Molecular Formula ◽  
Gas Chromatography Mass Spectroscopy

Objective: Phytochemical screening of the ethanolic extract of Catharanthus roseus disclosed the presence of alkaloids, terpenoids, phenols, tannins, saponins, quinines, flavonoids, and proteins. In the present research work, we have identified and confirmed the structures of the constituents present by means of a hyphenated technique of gas chromatography-mass spectrometry (GC-MS) from the extract.Method: Shade-dried leaves of C. roseus were powdered and extracted by means of Soxhlet extraction using ethanol as a solvent. Crude extract obtained was utilized for GC-MS.Results: A total of 15 components were identified, some of which were n-hexadecanoic acid, ethyl ester, Vitamin E, 9,12,15-octadecatrienoic acid,2- [(trimethylsilyl)oxy]-1-[{(trimethylsilyl)oxy}methyl]ethyl ester, phytol, 3-epivindolinine, and oleic acid.Conclusion: GC-MS studies helped us to assess the phytochemical constituents based on retention time, molecular formula, molecular weight and the corroboration of MS libraries. In future, C. roseus leaves may be subjected to diverse types of extraction methodologies, and a number of various elucidated phytoconstituents can be studied for their ethnopharmacological significance and applicability citing literature.

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