Network Pharmacology and Molecular Docking-Based Analysis on Bioactive Anticoronary Heart Disease Compounds in Trichosanthes kirilowii Maxim and Bulbus allii Macrostemi

Trichosanthes kirilowii Maxim. and Bulbus allii Macrostemi are the components of Gualou Xiebai decoction (GLXB), a commonly used herbal combination for the treatment of coronary heart disease (CHD) in traditional Chinese medicine. Although GLXB is associated with a good clinical effect, its active compounds and mechanism of action remain unclear, which limits its clinical application and the development of novel drugs. In this study, we explored key compounds, targets, and mechanisms of action for GLXB in the treatment of CHD using the network pharmacology approach. We identified 18 compounds and 21 action targets via database screening. Enrichment analysis indicated that the effects of GLXB in patients with CHD are primarily associated with the regulation of signalling pathways for tumour necrosis factor, nuclear factor-kappa B, hypoxia-inducible factor-1, arachidonic acid metabolism, and insulin resistance. GLXB thus exerts anti-inflammatory, antihypoxic, and antiagglutinating effects; regulates lipid metabolism; and combats insulin resistance in CHD via these pathways, respectively. After reverse targeting, we observed that the main active compounds of GLXB in the treatment of CHD were quercetin, naringenin, β-sitosterol, ethyl linolenate, ethyl linoleate, and prostaglandin B1. To explore the potential of these compounds in the treatment of CHD, we verified the affinity of the compounds and targets via molecular docking analysis. Our study provides a bridge for the transformation of natural herbs and molecular compounds into novel drug therapies for CHD.

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

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.

UPLC-HRESI-MS and GC-MS analysis of the leaves of Nicotiana glauca

The alkaloid-rich fraction obtained by fractionation of the crude methanolic extract of the leaves of wild tobacco tree Nicotiana glauca Graham (Solanaceae) was analyzed using UPLC-MS and GC-MS. Anabasine, a piperidine alkaloid, was identified as the major constituent with approximately 60 % (m/m) of the alkaloid-rich fraction. In addition to anabasine, six secondary metabolites were identified using high-resolution UPLC-MS. Anabasine was quantified in the leaves to be 1 mg g−1 dry plant material. The GC-MS analysis revealed five compounds with anabasine as the major component, while nicotine was not detected. Moreover, GC-MS was used for the analysis of the volatile oil that was obtained by hydro-distillation from the leaves of N. glauca. The volatile plant oil was found to be rich in oxygenated sesquiterpenes (e.g., β-bisabolol) and carboxylic acids and esters (e.g., ethyl linoleate and hexadecanoic acid), whereas anabasine was not detected.

Purification of Ethyl Linoleate from Foxtail Millet (Setaria italica) Bran Oil via Urea Complexation and Molecular Distillation

Foxtail millet (Setaria italica) bran oil is rich in linoleic acid, which accounts for more than 60% of its lipids. Ethyl linoleate (ELA) is a commercially valuable compound with many positive health effects. Here, we optimized two ELA processing steps, urea complexation (UC) and molecular distillation (MD), using single-factor and response surface analyses. We aimed to obtain a highly concentrated ELA at levels that are permitted by current regulations. We identified the optimal conditions as follows: 95% ethanol-to-urea ratio = 15:1 (w/w), urea-to-fatty acid ratio = 2.5:1 (w/w), crystallization time = 15 h, and crystallization temperature = −6 °C. Under these optimal UC conditions, ELA concentration reached 45.06%. The optimal MD purification conditions were established as follows: distillation temperature = 145 °C and vacuum pressure = 1.0–5.0 × 10−2 mbar. Under these conditions, ELA purity increased to 60.45%. Together, UC and MD were effective in improving the total concentration of ELA in the final product. This work shows the best conditions for separating and purifying ELA from foxtail millet bran oil by UC and MD.

Volatile Constituents Analysis and Antimicrobial Activity of Two Subspecies Ballota nigra L. From Iran

Background Ballota nigra L. is a perennial herb of the Lamiaceae family and it's native to the Mediterranean region and central Asia, also it can found throughout Europe. during this research, the volatile oil composition and antimicrobial activity of the methanol extract from flowering aerial parts of two subspecies of B. nigra (B. nigra ssp. foetida and B. nigra ssp. anatolica) were evaluated. Plant extraction was prepared by the maceration method and the antibacterial activity of methanolic extracts against 12 microorganisms was investigated by disc diffusion and minimal inhibitory concentration (MIC) methods.Results: GC/MS analysis of the volatile oil confirms the presence of 25 constituents in B. nigra ssp. foetida and 27 constituents in B. nigra ssp. anatolica. the most constituents in these two subspecies were α- Terpineol, Eicosane, Hexadecanoic acid, Longipinene epoxide, and Ethyl linoleate, which had slight differences within the amount of total volatile oil. within the antibacterial and MIC tests, indicated that methanolic extract of two subspecies Ballota nigra L. had acceptable antibacterial activity and therefore the B. nigra ssp. anatolica had more antibacterial activity in compression to B. nigra ssp. foetida.Conclusion: Today the tendency of natural products due to antioxidant and antimicrobial properties is increasing, and plants are the main source of these safe materials. During this respect, our study is often considered because of the first report on the volatile oil composition and antimicrobial activity of methanol extract of various subspecies of .B. nigra.

Analysis on the Fatty Acids and Volatile Components in Pleurotus geesteranus by HS-SPME-GC-MS

The volatile constituents and fatty acids in Pleurotus geesteranus were assayed by headspace solid-phase microextraction coupled with GC-MS. There were 5 volatile compounds in P. geesteranus that accounted for 43.43% of the total ion current peak area, and its main compounds were 2-undecanone (13.99%), 3-ethyl-2,5-dimethyl pyrazine (12.67%), and l-β-bisabolene (6.79%). Fourteen compounds were identified in the ethanol extract of P. geesteranus and 6 fatty acids were identified from the petroleum ether extract, which accounted for 93.72% and 98.48% of the total ion current peak area, the main compounds in the ethanol extract were ethyl linoleate (67.36%) and ethyl palmitate (21.83%), and the main fatty acids in the petroleum ether extract were linoleic acid (78.22%), palmitic acid (10.74%), and oleic acid (8.13%).

Identification of (Z)-8-Heptadecene and n-Pentadecane as Electrophysiologically Active Compounds in Ophrys insectifera and Its Argogorytes Pollinator

Sexually deceptive orchids typically depend on specific insect species for pollination, which are lured by sex pheromone mimicry. European Ophrys orchids often exploit specific species of wasps or bees with carboxylic acid derivatives. Here, we identify the specific semiochemicals present in O. insectifera, and in females of one of its pollinator species, Argogorytes fargeii. Headspace volatile samples and solvent extracts were analysed by GC-MS and semiochemicals were structurally elucidated by microderivatisation experiments and synthesis. (Z)-8-Heptadecene and n-pentadecane were confirmed as present in both O. insectifera and A. fargeii female extracts, with both compounds being found to be electrophysiologically active to pollinators. The identified semiochemicals were compared with previously identified Ophrys pollinator attractants, such as (Z)-9 and (Z)-12-C27-C29 alkenes in O. sphegodes and (Z)-9-octadecenal, octadecanal, ethyl linoleate and ethyl oleate in O. speculum, to provide further insights into the biosynthesis of semiochemicals in this genus. We propose that all these currently identified Ophrys semiochemicals can be formed biosynthetically from the same activated carboxylic acid precursors, after a sequence of elongation and decarbonylation reactions in O. sphegodes and O. speculum, while in O. insectifera, possibly by decarbonylation without preceding elongation.

Chemical Constituents From the Aerial Part of Tiliacora triandra (Colebr.) Diels and Their α-Glucosidase and α-Amylase Inhibitory Activity

Two new fatty acid derivatives identified as 5,7-dihydroxy-6-oxoheptadecanoic acid (1) and ethyl-5,7-dihydroxy-6-oxooctadecanoate (2) together with four known compounds, ethyl linolenate (3), ethyl linoleate (4), ethyl pheophorbide A (5), and pheophorbide A (6), were isolated from the aerial parts of Tiliacora triandra. All the compounds were isolated from T. triandra for the first time. The structures of the compounds were elucidated using high-resolution electrospray ionization mass spectrometry, 1-dimensional and 2-dimensional nuclear magnetic resonance spectroscopy, and comparison with literature data. All the isolated compounds were evaluated for their in vitro inhibitory activity against α-glucosidase and α-amylase. Compounds 1-6 exhibited α-glucosidase inhibitory activity with half-maximal inhibitory concentration values (IC50) values in the range of 11.58-424.06 μM, while only compound 1 displayed inhibitory activity against α-amylase at an IC50 value of 26.27 μM.

Characterization of organic matter in sauce-aroma Chinese liquors by GC-MS and high resolution mass spectrometry

In this study, a total of 25 main compounds of three sauce-aroma Chinese liquors were identified by GC-MS and high-resolution mass spectrometry, and 6 of them (methyl palmitate, ethyl palmitate, methyl linoleate, ethyl linoleate, methyl oleate, and ethyl oleate) were speculated to be characteristic substances of the Maotai series with sauce-aroma type. This study aims to find out the characteristic fingerprint of Chinese liquor and provide a new way for the rapid identification of liquor type and quality. Further experiments are needed to verify the suppose.