Gas Chromatography-mass Spectrometry Analysis Research Articles

S-(+)-Carvone, a Monoterpene with Potential Anti-Neurodegenerative Activity-In Vitro, In Vivo and Ex Vivo Studies.

Carvone, a natural monoterpene, has been identified in various plants, giving them a characteristic scent. Enantiomers (R-(-) and S-(+)) reveal specific biological activities that are successfully used in traditional medicine for their antifungal, antibacterial, antiparasitic, and anti-influenza properties. The presented paper is based on S-(+)-carvone, characterized by a specific caraway scent, which revealed rich biological activities both in vitro and in vivo. Thus, the aim of the study was to evaluate the potential anti-neurodegenerative activity of S-(+)-carvone, including in vitro experiments (butyrylcholinesterase inhibitory, neuro- and hepatotoxicity as well as neuro- and hepatoprotective activity), in vivo (memory acquisition, locomotor activity), and ex vivo (determination of S-(+)-carvone's level in tissues collected from mice). Results revealed the multidirectional character of S-(+)-carvone. It has been shown that S-(+)-carvone is capable of butyrylcholinesterase inhibition (40% for 0.025 mg applied onto the plate), and neuroprotection and hepatoprotection at selective concentrations against reactive oxygen species generation and lipid peroxidation along with non-hepatotoxicity character. Additionally, multiple-dose administration of the monoterpene at a dose of 100 mg/kg had a positive influence on memory acquisition. Gas chromatography-mass spectrometry analysis of the plasma and the brain showed that S-(+)-carvone can cross the blood-brain barrier and accumulate in the hippocampus (0.217 µg/mg of tissue), a crucial part of the brain associated with cognition and mental functions.

Characterization of fine-flavor cocoa in parent-hybrid combinations using metabolomics approach

Fine-flavored cocoa is generally characterized by fresh bean color and sensory characteristics. However, these methods cannot be applied to progenies/hybrids because their colors may vary depending on their parents. Additionally, sensory evaluation lacks universal quality standards, necessitating robust complementary characterization methods. This study aimed to characterize the fine-flavor cacao in parent-hybrid combinations using widely targeted Gas Chromatography-Mass Spectrometry (GC–MS) and bean phenotype analysis. Fine-flavored cacao exhibits white-bean characteristics and a lighter color than forastero. Conversely, the hybrids displayed varying percentages of fresh bean color. Caffeine and organic acids (malic acid, fumaric acid, citric acid, lactic acid, and tartaric acid) were found to correspond to the characteristics of fine-flavored cacao. Each parent-hybrid combination demonstrated distinct flavor characteristics, with the ICCRI03-hybrid emerging as a promising clone, exhibiting flavor characteristics similar to those of its female parent (fine-flavor cacao). This information on flavor characteristics will be beneficial for further fine-flavored cacao selection.

Extraction, FTIR and GC-MS characterization of palm kernel oil for laundry soap production

This study aimed at extracting and characterizing palm kernel oil from oil palm seed for laundry soap production. Palm kernel oil was obtained by Soxhlet extraction with n-hexane. Standard methods were used to determine the physicochemical properties of the kernel oil and laundry soap. Fourier Transform Infrared Spectroscopy (FTIR) and Gas Chromatography-Mass Spectrometry (GC-MS) analyses were used to characterize the oil. Results revealed that the palm kernel seed yielded 45.51±1.10% oil. Relative density, saponification value, acid value, and iodine value of the oil were 0.87±0,034 g/mL, 224.40±3.13 mg KOH/g, 3.25±0.11 mgKOH/g, and 14.72±0.25 gI2/100g, respectively. FTIR spectrum showed absorption peaks of methylene groups (723, 2855, 2922 cm–1), carbonyl group (1744 cm–1), and olefin group (1632 cm–1) which are characteristics of fatty acids. GC-MS analysis showed oleic acid, trans-13-octadecenoic acid, elaidic acid, petroselinic acid and vaccenic acid. Quality parameters of the white and hard palm kernel oil soap were found to be 9.55±0.43, 5.20±0.48 cm, 9.65±0.97% and 72.50±2.34% for the pH, foam height, moisture content, and total fatty matter, respectively. These findings suggest that FTIR and GC-MS can substantially be used to effectively verify the suitability of a vegetable oil for soap production. Finally, the moderately high oil yield of the kernel seed indicates its potential for large-scale soap production in Nigeria considering the country’s position as the world’s 4th largest producer of palm kernel oil.

Unveiling the Bioactive Potential of Bacterial Isolates from Extreme Environments of Pakistan by In Vitro and In Silico Approaches.

The soil hosts a wide array of bacterial species capable of producing diverse bioactive compounds. This research aimed to screen bacterial isolates for their bioactive potential from extreme environments in Pakistan. Out of the 69 isolates examined, only 7 exhibited antagonistic activity against Bacillus sp. and Escherichia coli test strains. Notably, the B. cereus DS-2 strain demonstrated the highest antibacterial potential (31mm and 15mm) against the Bacillus and E. coli test strains, respectively. Mode-of-action studies suggested that the crude extract might have induced morphological abnormalities in the Bacillus sp. (test strain), causing cell contraction, chain breakage, and deformation. Furthermore, the B. cereus DS-2 strain displayed significant antioxidant potential (64.8%) as revealed by the 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay. Thin-layer chromatography (TLC) of the DS-2crude extract led to the separation of six components, with only spots 3 and 4 exhibiting the antibacterial potential (3mm and 5mm, respectively). Subsequently, gas chromatography-mass spectrometry (GC-MS) analysis of the bioactive fraction extracted from TLC revealed the presence of diisooctyl phthalate, dibutyl phthalate, hexadecanoic acid methyl ester, and octadecanoic acid methyl ester. Molecular docking analysis of diisooctyl phthalate and dibutyl phthalate revealed their binding affinity against E. coli and Bacillus sp. targets. ADMET analysis confirmed the solubility, toxicity, and drug-like properties of the ligands based on Lipinski's rule of five. Current findings suggest that these compounds hold promise as antibacterial agents in drug development. This study underscores the diverse microbial community present in extreme environments and highlights the versatile applications of natural products derived from these strains.

Comparative Analysis of Volatile Components in Chi-Nan and Ordinary Agarwood Aromatherapies: Implications for Sleep Improvement.

Agarwood, a precious traditional medicinal herb and fragrant material, is known for its sedative and sleep-improving properties. This study explores the mechanisms underlying the aromatherapy effects of Chi-Nan agarwood and ordinary agarwood in improving sleep. Using a combination of gas chromatography-mass spectrometry (GC-MS), network pharmacology, and molecular docking techniques, we identified and c ompared the chemical compositions and potential molecular targets of both types of agarwood. The GC-MS analysis detected 87 volatile components across six types of agarwood aromatherapy, with 51 shared between Chi-Nan and ordinary agarwood, while each type also had 18 unique components. Ordinary agarwood was found to be richer in sesquiterpenes and small aromatic molecules, whereas Chi-Nan agarwood contained higher levels of chromones. These differences in chemical composition are likely responsible for the distinct sleep-improving effects observed between the two types of agarwood. Through network pharmacology, 100, 65, and 47 non-repetitive target genes related to sleep improvement were identified for components shared by both types of agarwood (CSBTs), components unique to common agarwood (CUCMs), and components unique to Chi-Nan agarwood (CUCNs), respectively. The constructed protein-protein interaction (PPI) networks revealed that key targets such as MAOA, MAOB, SLC6A4, and ESR1 are involved in the sleep-improving mechanisms of agarwood aromatherapy. Molecular docking further confirmed the strong binding affinities of major active components, such as 5-Isopropylidene-6-methyldeca-369-trien-2-one and 2-(2-Phenylethyl)chromone, with these core targets. The results suggest that agarwood aromatherapy enhances sleep quality through both hormonal and neurotransmitter pathways, with ordinary agarwood more deeply mediating hormonal regulation, while Chi-Nan agarwood predominantly influences neurotransmitter pathways, particularly those involving serotonin and GABA. This study provides valuable insights into the distinct therapeutic potentials of Chi-Nan and ordinary agarwood, highlighting their roles in sleep improvement and offering a foundation for future research in the clinical application of agarwood-based aromatherapy.

Quality analysis and assessment of representative sea buckthorn fruits in northern China

Sea buckthorn (SB) primarily grows in northern China and is rich in nutritional components, making it popular among consumers. This study aims to select suitable SB varieties for processing by analyzing physicochemical components, color, taste, and volatile compounds. The results showed that the physicochemical content of Chinese SB from Gansu were as follows: total soluble solids 13.50 ± 0.37°Brix, titratable acidity 6.46 ± 0.39 %, ascorbic acid 578 mg/100 g, polyphenols 517 mg/100 g, and flavonoids 194 mg/100 g, which were higher than those of the other four SB samples; the content of organic acids was relatively abundant. Taste analysis via electronic tongue indicated that Chinese SB had the highest ANS (sweetness) value and the lowest SCS (bitterness) value, exhibiting the richest flavor. Gas chromatography-mass spectrometry analysis showed that Gansu Chinese SB had a rich variety of volatile components, totaling 74. In summary, Gansu Chinese SB is a variety suitable for processing.

Unveiling the antimicrobial and antibiofilm potential of biosurfactant produced by newly isolated Lactiplantibacillus plantarum strain 1625.

The present study aimed to characterize the biosurfactants synthesized by lactic acid bacteria (LAB) obtained from fermented foods, optimize the conditions for increasing the yield of biosurfactants and explore their antimicrobial and antibiofilm potential. Out of the 26 LAB isolates, isolate BS2 showed the highest biosurfactant production as indicated in the oil displacement test, drop collapse and emulsification activity. BS2 was identified as Lactiplantibacillus plantarum 1625 using 16S-rRNA gene sequencing and phylogenetic analysis. The biosurfactant produced by BS2 was identified as an anionic glycol-lipo-proteins by employing Fourier Transform Infrared Spectroscopy (FTIR) and Gas Chromatography-Mass Spectrometry (GC-MS) analysis. The biosurfactants produced by L. plantarum 1625 demonstrated strong antibacterial and antibiofilm characteristics against pathogenic strains such as Staphylococcus aureus MTCC 1049, Escherichia coli MTCC 1587, and Pseudomonas putida MTCC 1655. The minimal inhibition concentration value of antibacterial activity was found to be 0.1 mg/mL with the inhibition percentage ranging from 90 to 95%. Further, the effect of temperature, pH, and substrate composition on biosurfactant production was also studied to enhance it production using the Box-Behnken Design approach of Response surface methodology (RSM). Application of biosurfactant led to a considerable decrease in biofilm-forming harmful bacteria, as proven by scanning electron microscopy analysis. The results highlight the potential uses of biosurfactants in distinct industries, and biotechnological contexts, especially in the creation of new antimicrobial and antibiofilm agents.

Bioactive constituents and acute toxicity of Blighia sapida capsule extracts using wistar rats

Ethnopharmacological relevanceBlighia sapida, commonly known as Ackee, is a plant native to West Africa, with great cultural and therapeutic value, particularly in Western Nigeria. Traditionally, Blighia sapida capsule is used in western Nigeria to treat ecthyma in sheep and goats by heating it in hot ash. This process causes the capsule to release a liquid, which is then directly applied to the entire affected area of the skin. However, there is limited information available on its phyto-constituents and medicinal effects. Aim of the studyThis work examined the bioactive constituents, acute toxicity, and sub-acute toxicity of aqueous and ethanolic extracts of Blighia sapida capsule. Materials and methodsExtraction of phytochemical constituents was carried out with distilled water and ethanol and was concentrated at 40 °C. The phytochemical constituents were determined using a variant 3800/4000 gas chromatography-mass spectrometry (GC-MS) machine. Lorke's method was employed to determine the acute toxicity of the aqueous and ethanolic extracts of Blighia sapida capsule. ResultsThe GC-MS analysis revealed 15 bioactive compounds in both extracts, with kaempferol being the most abundant. Notable pharmacologically active compounds included pyrrolidin-2-ylmethanol, rutin, quinoline, apigenin, and naringenin. The study observed distinctive differences in aqueous and ethanolic extracts compound weights and peak areas. Acute toxicity study depicts that the lethal dose of aqueous and ethanolic extracts of Blighia sapida capsule is above 5000 mg/kg as no mortality was recorded in the oral administration of 10, 100, 1000, 1600, 2900, and 5000 mg/kg of aqueous and ethanolic extracts. Sub-acute toxicity results indicated no significant adverse effects on kidney and liver function, although some variations in biochemical parameters were observed. Histological analysis showed normal renal and hepatic architecture in treated animals. ConclusionThis study demonstrated that aqueous and ethanolic extracts of Blighia sapida capsule exhibited no acute toxicity and minimal sub-acute toxicity, suggesting they are safe for consumption at the tested doses.

Biogenic Origin of Fe-Mn Crusts from Hydrothermal Fields of the Mid-Atlantic Ridge, Puy de Folles Volcano Region

Ferromanganese formations are widespread in the Earth’s aquatic environment. Of all the mechanisms of their formation, the biogenic one is the most debatable. Here, we studied the Fe-Mn crusts of hydrothermal fields near the underwater volcano Puy de Folles (rift valley of the Mid-Atlantic Ridge). The chemical and mineralogical composition (optical and electron microscopy with EDX, X-ray powder diffraction, X-ray fluorescence analysis, Raman and FTIR spectroscopy, gas chromatography—mass spectrometry (GC-MS)) and the magnetic properties (static and resonance methods, including at cryogenic temperatures) of the samples of Fe-Mn crusts were investigated. In the IR absorption spectra, based on hydrogen bond stretching vibrations, it was concluded that there were compounds with aliphatic (alkane) groups as well as compounds with double bonds (possibly with a benzene ring). The GC-MS analysis showed the presence of alkanes, alkenes, hopanes, and steranes. Magnetically, the material is highly coercive; the blocking temperatures are 3 and 13 K. The main carriers of magnetism are ultrafine particles and X-ray amorphous matter. The analysis of experimental data allows us to conclude that the studied ferromanganese crusts, namely in their ferruginous phase, were formed as a result of induced biomineralization with the participation of iron-oxidizing and iron-reducing bacteria.

Larvicidal potential of Trachyspermum ammi essential oil and Delphinium speciosum extract against malaria, dengue, and filariasis mosquito vectors

Mosquito-borne diseases, such as malaria, dengue, and Zika, pose major public health challenges globally, affecting millions of people. The growing resistance of mosquito populations to synthetic insecticides underscores the critical need for effective and environmentally friendly larvicides. Although chemical pesticides can initially be effective, they often lead to negative environmental consequences and health hazards for non-target species, including humans. This study aimed to evaluate the larvicidal effects of Trachyspermum ammi essential oil and Delphinium speciosum extract on the larvae of three major mosquito species: Aedes aegypti, Anopheles stephensi, and Culex quinquefasciatus. Mosquito larvae of Ae. aegypti, An. stephensi, and Cx. quinquefasciatus were reared under controlled laboratory conditions. The larvicidal activity of T. ammi essential oil and D. speciosum extract was evaluated through standard bioassays, using various concentrations of essential oils (10, 20, 40, 80, and 160 ppm) and extracts (160, 320, 640, 1280, and 2560 ppm) to determine the lethal concentration (LC50) values after 24 h of exposure. Fresh plant materials were collected, with the essential oil extracted via hydro-distillation, and the extract prepared using methanol solvent extraction. The chemical composition of T. ammi essential oil was examined using gas chromatography-mass spectrometry (GC-MS). Additionally, the preliminary analysis of the chemical compounds in D. speciosum extract was carried out using thin layer chromatography (TLC) and nuclear magnetic resonance spectroscopy (NMR) techniques. The results indicated that the essential oil of T. ammi exhibited more effective larvicidal activity compared to the D. speciosum extract. Specifically, the essential oil demonstrated LC50 values of 18 ppm for Cx. quinquefasciatus and 19 ppm for Ae. aegypti. In contrast, the D. speciosum extract showed the strongest larvicidal effect against An. stephensi, with an LC50 of 517 ppm. Concentrations of 40 ppm of the essential oil and 1280 ppm of the extract resulted in 100% mortality across all three species. Both the essential oil of T. ammi and the D. speciosum extract exhibited concentration-dependent larvicidal activity, and these results were statistically significant (p < 0.001) compared to the no-treatment group. GC-MS analysis revealed thymol (88.95%), o-cymen-5-ol (4.11%), and γ-terpinene (2.10%) as the major constituents of the T. ammi essential oil. Additionally, TLC verified the presence of alkaloids in both chloroform and methanolic extracts. Proton NMR identified a diterpene structure for these alkaloids. These findings suggest that T. ammi essential oil is a promising candidate for natural mosquito control strategies. Given its efficacy, further research is warranted to explore its potential in integrated vector management programs.

Enhanced methylene blue degradation by graphene oxide-encapsulated nano zero-valent iron composites: Optimization, mechanistic insights, and environmental implications

Methylene blue (MB) in textile dye wastewater poses a significant environmental challenge due to its high chemical stability and resistance to biodegradation. This study investigates the use of a novel graphene oxide-encapsulated nano zero-valent iron (GO/nZVI) composite for the efficient and sustainable degradation of MB. The GO/nZVI composite was synthesized via hydrothermal co-precipitation and self-assembly methods and characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Under optimized conditions, the composite achieved an impressive 99.99 % degradation of MB within 40 min, demonstrating substantial improvements in stability and reusability. The composite retained over 84.5 % of its catalytic activity after five cycles, underscoring its potential for practical wastewater treatment applications. The optimization of reaction conditions through response surface methodology (Box-Behnken design, BBD) facilitated the formation of a core-shell structure, which significantly enhanced electron transfer and radical generation, crucial for MB oxidation. Radical quenching experiments confirmed hydroxyl radicals (·OH) as the primary active species, and gas chromatography-mass spectrometry (GC-MS) analysis elucidated the degradation pathway. This study presents a scalable and environmentally friendly solution for the treatment of recalcitrant organic pollutants, marking a significant advancement in water purification technologies.

A comparative analysis of the characterization, antibacterial and antioxidant properties of oak tasar (Antheraea proylei) and mulberry (Bombyx mori) pupae oils

Silkworm pupae oils have emerged as a great source of functional fatty acids in recent days. However, certain wild races of silkworm pupae are yet to be explored to know their potentiality in human health. Therefore, the current study aims to validate their efficacy towards therapeutic values through a comparative analysis between two races of silkworm pupae oil, namely, oak tasar pupae oil (OTPO) and mulberry silkworm pupae oil (MSPO). The pupae oils were extracted using the Soxhlet method followed by the fatty acids profile and functional group analysis using Gas Chromatography Mass Spectrometry (GC-MS) and Fourier Transform Infrared (FTIR) respectively. The radical scavenging activities of both oils were determined by 2,2-azino-bis-3-ethylbenzothiazoline-6-sulphonic acid (ABTS) and 1,1-diphenyl-2-picryl-hydrazyl (DPPH). Further, both the oils were tested for their antibacterial activity using the agar well diffusion method. The oil yield was recorded as 24.62 ± 0.341 % and 24.16 ± 0.764 % for OTPO and MSPO respectively. GC-MS analysis revealed the presence of conjugated linoleic acid (ω-6 fatty acids) as a prominent component in both OTPO (23.49 %) and MSPO (37.99 %), followed by other bioactive constituents in minor amounts. The FTIR analysis and chemical properties correlated to the peaks of common edible oils. Meanwhile, MSPO (150.50±0.45 μg/mL) had a higher TPC when compared to OTPO (44.599±0.514 μg/mL). Moreover, OTPO showed better radical scavenging properties than MSPO. Further, OTPO exhibited antibacterial activity against E. coli, E. cloacae, and S. typhi at different dilutions. However, MSPO was found to be ineffective against the tested bacterial strains. In conclusion, the present study indicates that both oils could be used as an alternative edible oil source as well as a therapeutic agent in the near future.

Utilization of opium poppy seed oil for biodiesel production: A parametric characterization and statistical optimization

Consuming traditional petroleum-derived diesel fuel has long been associated with issues such as the depletion of natural energy resources. To solve these challenges, an alternate source like as biodiesel is an appealing option. Seed oils have long been recognized as an abundant and diverse source of biodiesel. In this study, poppy seed oil from the poppy (Papaver somniferum) was investigated for biodiesel production. Poppy seed biodiesel was generated and refined using acid-pretreated esterification with sulphuric acid prior to transesterification, as well as single-step alkaline catalyzed transesterification with methanol and potassium hydroxide. Finally, the percentage yield was compared. Using Statistica, the Box-Behnken design was applied to optimize process variables like time, temperature, catalyst concentration, and methanol-oil ratio to produce maximum yield. The relationship of process variables was also shown with the help of the Response Surface Methodology. A maximum yield of 94.87 % was obtained at optimized conditions, i.e., 90min reaction time, 60 °C of temperature, 0.25 mg of catalyst concentration, and 3v/v% alcohol-oil ratio. The fuel properties of biodiesel produced, such as acid value, moisture content, saponification value, iodine value, specific gravity, percentage of free fatty acids, refractive index, viscosity, boiling point, and peroxide value, were measured and compared with the American Society for Testing and Materials (ASTM) D6751 and European Standards (EN) 14214. Further results were studied and discussed using Fourier Transfer Infrared (FTIR) analysis, which showed maximum similarity of raw material to formed biodiesel. Gas Chromatography-Mass Spectrometry (GC-MS) analysis was performed to identify and quantify various fatty acid methyl esters. The results obtained were in accordance with various international standards for biodiesel fuel. Thus, poppy seeds can be used to obtain biodiesel.

Antibacterial, antifungal, and phytochemical properties of Salsola kali ethanolic extract.

The research into the use of plants as plentiful reservoirs of bioactive chemicals shows significant potential for agricultural uses. This study focused on analyzing the chemical composition and potency of an ethanolic extract obtained from the aerial parts (leaves and stems) of Salsola kali against potato pathogenic fungal and bacterial pathogens. The isolated fungal isolates were unequivocally identified as Fusarium oxysporum and Rhizoctonia solani based on morphological characteristics and internal transcribed spacer genetic sequencing data. The antifungal activity of the extract revealed good inhibition efficacy against R. solani (60.4%) and weak activity against F. oxysporum (11.1%) at a concentration of 5,000 µg/mL. The S. kali extract exhibited strong antibacterial activity, as evidenced by the significant inhibition zone diameter (mm) observed in all three strains of bacteria that were tested: Pectobacterium carotovorum (13.33), Pectobacterium atrosepticum (9.00), and Ralstonia solanacearum (9.33), at a concentration of 10,000 µg/mL. High-performance liquid chromatography analysis revealed the presence of several polyphenolic compounds (μg/g), with gallic acid (2942.8), caffeic acid (2110.2), cinnamic acid (1943.1), and chlorogenic acid (858.4) being the predominant ones. Quercetin and hesperetin were the predominant flavonoid components, with concentrations of 1110.3 and 1059.3 μg/g, respectively. Gas chromatography-mass spectrometry analysis revealed the presence of many bioactive compounds, such as saturated and unsaturated fatty acids, diterpenes, and phytosterols. The most abundant compound detected was n-hexadecanoic acid, which accounted for 28.1%. The results emphasize the potential of S. kali extract as a valuable source of bioactive substances that possess good antifungal and antibacterial effects, which highlights its potential for many agricultural uses.

Innovative Technology of Continuous-Steam Distillation with Packed Column to Obtain Essential Oil-Differentiated Fractions from Mexican Lime (Citrus aurantifolia)

Continuous distillation (CD) by steam is a patented emerging technology that allows us to obtain essential-oil fractions from citrus juices. It presents benefits such as reducing steam consumption by 50%, lowering environmental impact, and, by its design, obtaining fractions enriched in terpenic and oxygenated compounds that can be further processed. The CD of essential oils from Mexican lime juice (Citrus aurantifolia) was studied and the results were compared with conventional steam distillation (batch) in terms of steam consumption, extraction yield, chemical composition, and quality of the essential oils. Different steam flows were used: distillation without a packed column (sc); with packed column (cc); and steam flows of 10, 15, and 20 mL/min with a reflux ratio of 0.5, 1, and 2, respectively. CD was superior in terms of composition, extraction energy savings (0.63 kg steam/kg juice with 1.39 kg steam/kg juice in the conventional), and the extraction yield recovery efficiency was &gt;90%. Gas chromatography-mass spectrometry analysis of the extracted essential oils indicated that the use of CD with a column increases the fractionation of volatile compounds. The result of this study demonstrates that CD can be used as an alternative method to extract the essential oil from lime or any citrus fruit, obtaining differentiated fractions in aroma and composition.

Phytochemical Profiling and Molecular Investigation of Moringa Oleifera Lam. Leaves for Anti-Arthritic Potential: Assessment and Identification of Phytopharmaceuticals through GC-MS Analysis, In Silico Study, ADMET Analysis, and In Vitro Evaluation

Background: The drumstick tree, Moringa oleifera Lam. (family Moringaceae), is known as a magical plant due to its broad pharmacological activities. Traditionally, the leaves of this plant are used for anti-inflammatory action. However, the compounds in Moringa oleifera leaves and their mechanism that show anti-arthritic potential are unknown. Methods: In this study, a preliminary phytochemical investigation of Moringa oleifera leaves eth-anolic extract was conducted using qualitative analysis followed by Gas Chromatography-Mass Spectrometry (GC-MS) analysis to determine the constituents in the extracts. Results: The results indicated the presence of various phytochemical compounds (about 316). Out of these, about 16 compounds were identified that covered 54.63 % of the total ethanolic extract. A molecular docking study was further performed using selected two compounds i.e. 3, 7, 11, 15-tetramethylhexadec-2-en-1-ol and neophytadiene and different targets proteins MMP9 (1L6J), PGE2 (1Z9H), TLR-1-TLR-2 (2Z80), COX-II (3NT1 and 5F19), iNOS (3NW2), HtrA1 (3TJO), JAK-1 (4K6Z), MCSF (5LXF) and TLR-4 (5NAO). Later on, an online tool was used to perform ADME/T analysis of the identified compounds. The DPPH and ABTS assay confirmed the strong potential of this extract for antioxidant activity, which correlates with anti-arthritic potential. Conclusion: Based on molecular docking, the mechanism for these compounds for the anti-arthritic activity of these magical plant leaves was identified. It is concluded from the study that Moringa oleifera leaves ethanolic extract have potential compounds that may be used to develop more ef-fective formulations for better therapeutic exercise against inflammatory diseases like rheumatoid arthritis.

Algerian Artemisia herba-alba (Asso): Extract and Essential Oils Investigation

Background/Objective: Numerous studies have demonstrated the ethno-and pharmacological properties of various Artemisia species. However, this plant genus which grows abundantly and wildly in the ‘Tébessa’ Algerian region has not been investigated. This study focuses on the phytochemical characterization, biological activities evaluation with the antibacterial fraction identification of the aerial part aqueous extract (AE) and essential oil (EO) from Algerian Artemisia herba alba ( Aha) growing wild in the ‘Tebessa' region. Methods: Polyphenols, flavonoids, and condensed tannins were analyzed by spectrophotometer and the antimicrobial activity was determined by the gel diffusion followed by micro-dilution methods. The antioxidant effect was assayed using 2,2-diphenyl-1-picrilhidrazil (DPPH), total antioxidant capacity (TAC), and ferric reducing power (FRAP) tests. The cytotoxic and anti-leishmaniasis activities were experienced on Raw 264.7 cell line and on L. infantum and L. major promastigotes respectively. Thin-layer chromatography (TLC)/autobiography and gas chromatography-mass spectrometry (GC-MS) techniques were used to isolate and identify the antibacterial compounds. EO profile was determined by GC-MS analysis. Results: The extracts (AE and EO) demonstrated antioxidant activity, with the AE exhibiting the most pronounced levels. Both extracts showed antimicrobial activity against all the strains tested however; the EO effect was more effective, especially against the E. feacalis strain with a minimum inhibitory concentration (MIC) value of 0.0625 mg/mL. The antibacterial fraction exerted by AE towards E. feacalis was identified. AE and EO extracts showed antileishmanial activity and no toxic effect however, volatile extract was the most effective. EO profile revealed 19 identified compounds, led by camphor (51.14%), followed by 1,8 Cineole (19.30%), camphene (6.90%) and chrysanthenone (5.68%). Conclusion: As a result, the both extracts promise a high potential applications in agri-food, pharmaceutical, cosmetic sectors. This study aligns with Sustainable Development Goals (SDGs) 3, 12, and 15, emphasizing potential health benefits, the responsible use of natural resources, and biodiversity conservation.

Investigating Ethanolic Extract from Acehnese Lime (Citrus aurantifolia) Peel as Potential Anti-Hypercholesterolemia Agent

Lime peels are rich in flavonoids, alkaloids, phenols, saponins, and tannins, exhibiting antibacterial, antioxidant, anti-inflammatory, anti-hypertensive, and anti-hypercholesterolemia properties. However, the specific active constituents of Acehnese lime peels and their impact on anti-hypercholesterolemia effects remain undisclosed. This present investigation aims to identify the active compounds in the ethanolic extract of locally obtained Acehnese lime (Citrus aurantifolia (Christm.) Swingle) peels and assess their potential as inhibitors of Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) and 3-hydroxy-3-methylglutaryl-coenzyme-A (HMG Co-A) reductase using in-silico approach. The composition of the ethanolic extract Acehnese lime peel was determined through phytochemical analysis, 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, gas chromatography-mass spectrometry (GC-MS) analysis, and predictions of biological activity, while the biological activities of their compounds were evaluated through molecular docking. Phytochemicals revealed the presence of phenolics, flavonoids, tannins, saponins, and terpenoids in the ethanolic extract of local Aceh lime peel. The total phenolic and flavonoid contents were 29.992 ± 0.274 mg gallic acid equivalents (GAE)/g extract and 5.983 ± 0.017 mg quercetin equivalents (QE)/g extract, respectively. The anti-oxidant activity was notably strong with an IC50 value of 49.51 ppm. GC-MS analysis identified 6-methoxychroman-2-one (27.64%) as the primary component in ethanolic extract Acehnese lime peel, along with neric acid (C13H22O2) known as a regulator of lipid metabolism (Pa: 0.941). In-silicoinvestigations indicated that pterin-6-carboxylic acid (-7.8 kcal/mol) exhibited a higher binding free energy for the PCSK9 receptor compared to simvastatin (-7.6 kcal/mol), whereas the active compound (R)-9-(2,3-dihydroxy-3-methylbutoxy)-4- exhibited the highest binding capacity for HMG Co-A reductase (-6.9 kcal/mol) compared to other compounds. These findings suggest that the ethanolic extract of Acehnese lime peels could serve as an effective inhibitor of PCSK9 and HMG Co-A reductase, highlighting its potential as a novel anti-hypercholesterolemia agent. Doi: 10.28991/HEF-2024-05-03-04 Full Text: PDF

GC-MS validation and analysis of targeted plasma metabolites related to carbonyl stress in type 2 diabetes mellitus patients with and without acute coronary syndrome.

Methylglyoxal (MG) is responsible for advanced glycation end-product formation, the mechanisms leading to diabetes pathogenesis and complications like acute coronary syndrome (ACS). Sugar metabolites, amino acids and fatty acids are possible substrates for MG. The study aimed to measure plasma MG substrate levels using a validated gas chromatography-mass spectrometry (GC-MS) method and explore their association with ACS risk in type 2 diabetes mellitus (T2DM). The study included 150 T2DM patients with ACS as cases and 150 T2DM without ACS as controls for the analysis of glucose, fructose, ribulose, sorbitol, glycerol, pyruvate, lactate, glycine, serine, threonine, C16:0, C16:1, C18:0, C18:1, C18:2, C18:3, C20:0 and C22:6 by GC-MS. Validated GC-MS methods were accurate, precise and sensitive. Cases significantly differed in plasma MG and metabolite levels except for lactate, C16:0, C18:0, C18:2, and C18:3 levels compared with controls. On multivariable logistic regression, plasma C20:0, C18:1, glycine and glycerol levels had increased odds of ACS risk. On multivariate receiver operating characteristic analysis, a model containing plasma C20:0, C16:1, C18:1, C18:2, serine, glycerol, lactate and threonine levels had the highest area under the curve value (0.932) for ACS diagnosis. In conclusion, plasma C20:0, C16:1, C18:1, glycine, glycerol and sorbitol levels were associated with ACS risk in T2DM.

A machine learning-based electronic nose for detecting neonatal sepsis: Analysis of volatile organic compound biomarkers in fecal samples

BackgroundNeonatal sepsis is a global health threat, contributing to high morbidity and mortality rates among newborns. Recognizing the profound impact of neonatal sepsis on long-term health outcomes emphasizes the critical need for timely detection to mitigate its consequences and ensure optimal health for the affected newborns. Currently, various diagnostic approaches have been implemented, but they are limited by their invasiveness, high costs, centralized testing, frequent delays, inaccuracies in results, and the need for sophisticated laboratory equipment. MethodsWe introduced a novel, non-invasive, cost-efficient, and easy-to-use technology that can provide rapid results at a point-of-care. The technology utilized a lab-built metal oxide semiconductor-based electronic nose (cNose) combined with volatile organic compound (VOC) biomarkers identified through gas chromatography-mass spectrometry (GC–MS) analysis. The system was evaluated using fecal profiling tests involving a total of 32 samples, including 17 positive and 15 negative sepsis, confirmed by blood culture. To assess the performance in discriminating patients from healthy controls, four machine learning algorithms were implemented. ResultsBased on the cross-validation results, the MLPNN model provided the best results in distinguishing between neonates with positive and negative sepsis, achieving high-performance results of 90.63 % accuracy, 88.24 % sensitivity, and 93.33 % specificity at a 95 % confidence interval. Specific VOCs associated with neonatal sepsis, such as alcohols, acids, and esters, were successfully identified through GC–MS analysis, further validating the diagnostic capability of the cNose device. ConclusionThe overall observations show the feasibility of using cNose system as a promising tool for real-time and bedside sepsis detection, potentially improving patient outcomes.