GC-MS Analysis Research Articles

Sapwood and nikhra heartwood volatiles of two Combretaceae species traditionally used in Sudanese cosmetology and therapy

The smoke from Combretum hartmannianum and Terminalia laxiflora sapwood and fermented heartwood (nikhra) are used in body smoke baths and homemade skincare products in Sudan, which are believed to have various health benefits. In this study, the volatiles of sapwood and nikhra were collected using two extraction techniques: a Mono-TrapTM sampling technique (at low temperature) and a smoke trapping system (at high temperature). After GC-MS analysis, the chromatogram of each sample revealed numerous peaks. The detected peaks were identified using the DIST08 mass spectral library database, resulting in known and unknown compounds. The results showed that 1,2,4,5-tetrachloro-3,6-dimethoxybenzene was the major compound in the Mono-Trap and smoke extracts from nikhra samples of C. hartmannianum and T. laxiflora. In contrast, the dominant compounds in the Mono-Trap extracts of C. hartmannianum and T. laxiflora sapwoods were acetonyldimethylcarbinol and cadina-1(10),4-diene, respectively. The largest peaks in the chromatograms of the sapwood smoke extracts of both species corresponded to unknown compounds. Some of the detected compounds are known for their aromatic and pharmaceutical properties. Identifying these aromatic compounds in nikhra and not in sapwood might prove the traditional Sudanese beliefs, and it could potentially improve the manufacturing of health products.

Phytochemical Characterization, Fumigant and Contact Toxicity Activities of Four Essential Oils Against Eriophyid Gall Mite, Aceria pongamiae Keifer (Acarina: Eriophyidae).

Plant-derived essential oils (EO) offer a natural alternative to chemical pesticides for eco-friendly pest control approaches. Aceria pongamiae Keifer, a notorious pest that affects Pongamia pinnata (L.) Pierre has mainly been controlled using synthetic acaricides leading to resistance development and environmental issues. EOs provide a natural and biodegradable option for pest control, with a unique mode of action. This study evaluates the acaricidal efficacy of EOs-eucalyptus Eucalyptus maculata Hook (EEO), lavender Lavandula angustifola L. (LEO), peppermint Mentha piperita L. (PEO), and black pepper Piper nigrum L. (BPEO) against A. pongamiae for the first time. We investigated the biological activity of EOs using fumigation and contact toxicity assays at concentrations ranging from 0.1 to 1 % and 0.6 to 0.9 % respectively, overexposure periods of 24, 48 and 72 h. Chemical characterization of EOs was performed using GC-MS analysis. Eucalyptol (62.88 %), linalyl acetate (39.11 %), menthol (44.35 %), and caryophyllene (32.77 %) were the main components of EEO, LEO, PEO and BPEO respectively. After 24 h of observation, EEO (LC50=1.01 %) and after 48 and 72 h, PEO had the highest fumigant toxicity (LC50=0.71 and 0.29 % respectively). The BPEO showed the most contact toxicity after 24, 48 and 72 h (LC50=0.92, 0.68 and 0.46 % respectively). This work reinforces the selection of adequate essential oils for implementation in future pest control strategies.

Phytochemical screening, antioxidant, anti-diabetic, and anti-obesity activities, formulation, and characterization of a self-nanoemulsion system loaded with pomegranate (Punica granatum) seed oil

Pomegranate (Punica granatum) is a tree of the Punicaceae family that is widespread all over the world and has several types and therapeutic uses. The current study aimed to investigate the phytochemical compounds by GC analysis and carried out physical characterization of the pomegranate seed oil and its self-nanoemulsifying system. Then antioxidant, anti-diabetic, and anti-lipase activities were investigated for both.The pomegranate seed oil was extracted, and its self-nanoemulsifying system was then prepared. Phytochemical compounds were analyzed by GC, and physical characterization was established of the pomegranate seed oil and its self-nanoemulsifying system. Then antioxidant, anti-diabetic, and anti-lipase activities were investigated for both.The GC–MS analysis revealed that punicic acid, β-eleosteric acid, catalpic acid, α-eleosteric acid, and oleic acid were the most predominant compounds in pomegranate seed oil. Other active compounds like linoleic acid, palmitic acid, stearic acid, and α-linolenic acid were detected in trace percentages. The self-nanoemulsifying system was prepared using various concentrations of surfactant (Tween 80), co-surfactant (Span 80), and pomegranate seed oil. The selected formulation had a PDI of 0.229 ± 0.09 and a droplet size of 189.44 ± 2.1 nm. The free radical scavenging activity of pomegranate seed oil, the self-emulsifying system, and Trolox was conducted using DPPH. The oil-self-nanoemulsifying system showed potent antioxidant activity compared to Trolox. Also, pomegranate oil inhibited α-amylase with a weak IC50 value of 354.81 ± 2.3 µg/ml. The oil self-nanoemulsifying system showed potent activity compared to acarbose and had a weaker IC50 value (616.59 ± 2.1 µg/ml) and a potent IC50 value (43.65 ± 1.9 µg/ml) compared to orlistat.Pomegranate seed oil self-nanoemulsifying system could be applied in the future for the preparation of possible oral medications for the prevention and treatment of oxidative stress, diabetes, and obesity due to its high activity against free radical, amylase, and lipase enzymes compared to pomegranate seed oil itself and the references used. This study reveals that self-nanoemulsion systems can enhance oil drug formulations by improving pharmacokinetics and pharmacodynamics, acting as drug reservoirs, and facilitating efficient oil release.

Effect of critical temperatures on mortality and cuticle composition of Plodia interpunctella larvae: Insights from GC–MS analysis and SEM imaging

The Indian meal moth, Plodia interpunctella Hübner (Lep.: Pyralidae), is a significant global pest of stored products, particularly in temperate regions. This study investigated the impact of various temperatures (25, 50, 55, and 60 °C) over different durations (5, 10, 15 and 20 min) on the mortality and cuticle layer of third instar P. interpunctella larvae. Hexane solvent separated the cuticle layer of 3rd instar larvae treated at critical temperatures; Bis (trimethylsilyl) acetamide and Trimethylsilyl chloride were added for derivatization before injection into the GC–MS. Additionally, SEM imaging was used to observe the epicuticle surface of treated larvae under critical temperatures. The findings showed a direct relationship between increasing temperatures and the mortality rate of 3rd instar larvae, with complete mortality occurring in 20 min at 50 °C, in 15 min at 55 °C, and in just 10 min at 60 °C. Moreover, with an increase in temperature and exposure time, the weight of the larvae decreased significantly. GC–MS analysis unveiled that the waxy layer contained sixteen fatty acids within P. interpunctella cuticles; it was observed that as temperatures increased, there was a significant reduction in fatty acid levels. SEM imaging also revealed that rising temperatures led to a dramatic decrease in cohesion within the epicuticle layer; altering its physical and chemical structure caused dehydration, ultimately leading to death. These results suggest that utilizing critical temperatures for short durations can effectively control P. interpunctella populations.

Classification of Cannabis Strains Based on their Chemical Fingerprint-A Broad Analysis of Chemovars in the German Market.

Introduction: Cannabis cultivars were usually categorized based on their genetic profile as sativa, indica, or hybrid types. However, these three criteria do not allow sufficient differentiation between the numerous varieties of cannabis strains. Furthermore, this classification is based on morphological and bio-geographical properties of the plants and does not represent the chemical composition of different cultivars. The concentration of cannabinoids and terpenes are crucial for the pharmacological effect, not only because of the known entourage effect, and therefore needs to be considered by categorization. Materials and Methods: A total of 140 medicinal cannabis flowers available on the German market were analyzed regarding their individual terpene profile using GC-MS analysis. Statistical evaluation was performed to investigate correlations and data relations as well as for clustering. Results: Multivariate analysis showed correlations between individual terpenes. However, there was no statistical correlation between terpene profiles and their respective genetic profile. Terpene profiles of sativa, indica, and hybrid strains are quite heterogenous and clearly showed that there is no relation between terpenes and the estimated pharmacological effect. As a result, we suggest a new classification system based on individual terpene profiles to faster a comprehensive understanding of the expected medical effect. Discussion: Considering main terpenes, we established a concept of six clusters with various terpene profiles being attributed to different medicinal applications. We excluded tetrahydrocannabinol (THC) and cannabidiol (CBD) content from clustering as most of the strains were THC dominant and therefore distort the results. Our pattern of strains with similar terpene profiles might refine the existing classes of chemotypes with different THC:CBD content. Conclusion: The categorization of cannabis strains based on their terpene profiles allows a clearer, finer and, above all, more meaningful classification than the existing sativa/indica classification. Due to the entourage effect and the interactions between cannabinoids and terpenes, this group of substances is also given the necessary consideration when selecting the right medicine for the individual. Within the next steps, further studies are needed with the aim of mapping clinical validated effects to our chemovars. If it is possible to correlate therapy of symptoms to specific chemical profiles personalized cannabinoid therapy will be possible.

Profiling of antioxidant properties and identification of potential analgesic inhibitory activities of Allophylus villosus and Mycetia sinensis employing in vivo, in vitro, and computational techniques

Ethnopharmacological relevanceThe traditional use of plants for medicinal purposes, called phytomedicine, has been known to provide relief from pain. In Bangladesh, the Chakma indigenous community has been using Allophylus villosus and Mycetia sinensis to treat various types of pain and inflammation. Aim of the studyThe object of this research is to evaluate the effectiveness of these plants in relieving pain and their antioxidant properties using various approaches such as in vitro, in vivo, and computational techniques. Additionally, the investigation will also analyse the phytochemicals present in these plants. Materials and methodsWe conducted in vivo analgesic experiment on Swiss albino mice and in-silico inhibitory activities on COX-2 & 15-LOX-2 enzymes. Assessment of DPPH, Anti Radical Activities (ARA), FRAP, H2O2 Free Radical Scavenging, Reducing the power of both plants performed significant % inhibition with tolerable IC50. Qualitative screening of functional groups of phytochemicals was précised by FTIR and GC-MS analysis demonstrated phytochemical investigations. ResultsThe ethyl acetate (EtOAc) fractioned Mycetia sinensis extract as well as the ethanoic extract and all fractioned extracts of Allophylus villosus have reported a significant percentage (%) of writhing inhibition (p < 0.05) with the concentrated doses 250 mg as well as 500 mg among the Swiss albino mice for writhing observation of analgesic effect. In the silico observation, a molecular-docking investigation has performed according to GC-MS generated 43 phyto-compounds of both plants to screen their binding affinity by targeting COX-2 and 15-LOX-2 enzymes. Consequently, in order to assess and ascertain the effectiveness of the sorted phytocompounds, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) investigation, DFT (Density-functional theory) by QM (Quantum mechanics), and MDS (Molecular dynamics simulation) were carried out. As the outcome, compounds like 5-(2,4-ditert-butylphenoxy)-5-oxopentanoic acid; 2,4-ditert-butylphenyl 5-hydroxypentanoate; 3,3-diphenyl-5-methyl-3H-pyrazole; 2-O-(6-methylheptan-2-yl) 1-O-octyl benzene-1,2-dicarboxylate and dioctan-3-yl benzene-1,2-dicarboxylate derived from the ethnic plant A. villosus and another ethnic plant M. sinensis extracts enchants magnificent analgesic inhibitions and performed more significant drug like activities with the targeted enzymes. ConclusionsPhytocompounds from A. villosus &M. sinensis exhibited potential antagonist activity against human 15-lipoxygenase-2 and cyclooxygenase-2 proteins. The effective ester compounds from these plants performed more potential anti-nociceptive activity which could be used as a drug in future.

Enhancing Deer Sous Vide Meat Shelf Life and Safety with Eugenia caryophyllus Essential Oil against Salmonella enterica.

Modern lifestyles have increased the focus on food stability and human health due to evolving industrial goals and scientific advancements. Pathogenic microorganisms significantly challenge food quality, with Salmonella enterica and other planktonic cells capable of forming biofilms that make them more resistant to broad-spectrum antibiotics. This research examined the chemical composition and antibacterial and antibiofilm properties of the essential oil from Eugenia caryophyllus (ECEO) derived from dried fruits. GC-MS analyses identified eugenol as the dominant component at 82.7%. Additionally, the study aimed to extend the shelf life of sous vide deer meat by applying a plant essential oil and inoculating it with S. enterica for seven days at 4 °C. The essential oil demonstrated strong antibacterial activity against S. enterica. The ECEO showed significant antibiofilm activity, as indicated by the MBIC crystal violet test results. Data from MALDI-TOF MS analysis revealed that the ECEO altered the protein profiles of bacteria on glass and stainless-steel surfaces. Furthermore, the ECEO was found to have a beneficial antibacterial effect on S. enterica. In vacuum-packed sous vide red deer meat samples, the anti-Salmonella activity of the ECEO was slightly higher than that of the control samples. These findings underscore the potential of the ECEO's antibacterial and antibiofilm properties in food preservation and extending the shelf life of meat.

Cultivated Winter-Type Lunaria annua L. Seed: Deciphering the Glucosinolate Profile Integrating HPLC, LC-MS and GC-MS Analyses, and Determination of Fatty Acid Composition.

Lunaria annua L. (Brassicaceae) is an ornamental plant newly identified in Europe as a promising industrial oilseed crop for its valuable very-long-chain monounsaturated fatty acids (MUFAs), especially erucic acid (EA) and nervonic acid (NA). L. annua seeds were obtained from annual winter-type plants selected and cultivated in Northern France. Using a systematic multiple-method approach, we set out to determine the profile and content of glucosinolates (GSLs), which are the relevant chemical tag of Brassicaceae. Intact GSLs were analyzed through a well-established LC-MS method. Identification and quantification were performed by HPLC-PDA of desulfo-GSLs (dGLs) according to the official EU ISO method. Moreover, GSL structures were confirmed by GC-MS analysis of the related isothiocyanates (ITCs). Seven GSLs were identified, directly or indirectly, as follows: 1-methylethyl GSL, (1S)-1-methylpropyl GSL, (Rs)-5-(methylsulfinyl)pentyl GSL, (Rs)-6-(methylsulfinyl)hexyl GSL, (2S)-2-hydroxy-4-pentenyl GSL, 2-phenylethyl GSL, and 1-methoxyindol-3-ylmethyl GSL. In other respects, the FA composition of the seed oil was determined. Results revealed cultivated L. annua seed to be a source of NA-rich oil, and presscake as a valuable coproduct. This presscake is indeed rich in GSLs (4.3% w/w), precursors of promising bioactive molecules for agricultural and nutraceutical applications.

Insights into the physiology, biochemistry and ecological significance of the red seaweed Tricleocarpa fragilis in the Andaman Sea

The present study focused on the physiological and biochemical aspects of Tricleocarpa fragilis, red seaweed belonging to the phylum Rhodophyta, along the South Andaman coast, with particular attention given to its symbiotic relationships with associated flora and fauna. The physicochemical parameters of the seawater at the sampling station, such as its temperature, pH, and salinity, were meticulously analyzed to determine the optimal harvesting period for T. fragilis. Seaweeds attach to rocks, dead corals, and shells in shallow areas exposed to moderate wave action because of its habitat preferences. Temporal variations in biomass production were estimated, revealing the highest peak in March, which was correlated with optimal seawater conditions, including a temperature of 34 ± 1.1 °C, a pH of 8 ± 0.1, and a salinity of 32 ± 0.8 psu. GC‒MS analysis revealed n-hexadecanoic acid as the dominant compound among the 36 peaks, with major bioactive compounds identified as fatty acids, diterpenes, phenolic compounds, and hydrocarbons. This research not only enhances our understanding of ecological dynamics but also provides valuable insights into the intricate biochemical processes of T. fragilis. The established antimicrobial potential and characterization of bioactive compounds from T. fragilis lay a foundation for possible applications in the pharmaceutical industry and other industries.

Impact of Irpex lenis and Schizophyllum commune endophytic fungi on Perilla frutescens: enhancing nutritional uptake, phytochemicals, and antioxidant potential

BackgroundEndophytic fungi (EF) reside within plants without causing harm and provide benefits such as enhancing nutrients and producing bioactive compounds, which improve the medicinal properties of host plants. Selecting plants with established medicinal properties for studying EF is important, as it allows a deeper understanding of their influence. Therefore, the study aimed to investigate the impact of EF after inoculating the medicinal plant Perilla frutescens, specifically focusing on their role in enhancing medicinal properties.ResultsIn the current study, the impact of two EF i.e., Irpex lenis and Schizophyllum commune isolated from A. bracteosa was observed on plant Perilla frutescens leaves after inoculation. Plants were divided into four groups i.e., group A: the control group, group B: inoculated with I. lenis; group C: inoculated with S. commune and group D: inoculated with both the EF. Inoculation impact of I. lenis showed an increase in the concentration of chlorophyll a (5.32 mg/g), chlorophyll b (4.46 mg/g), total chlorophyll content (9.78 mg/g), protein (68.517 ± 0.77 mg/g), carbohydrates (137.886 ± 13.71 mg/g), and crude fiber (3.333 ± 0.37%). Furthermore, the plants inoculated with I. lenis showed the highest concentrations of P (14605 mg/kg), Mg (4964.320 mg/kg), Ca (27389.400 mg/kg), and Mn (86.883 mg/kg). The results of the phytochemical analysis also indicated an increased content of total flavonoids (2.347 mg/g), phenols (3.086 mg/g), tannins (3.902 mg/g), and alkaloids (1.037 mg/g) in the leaf extract of P. frutescens inoculated with I. lenis. Thus, overall the best results of inoculation were observed in Group B i.e. inoculated with I. lenis. GC-MS analysis of methanol leaf extract showed ten bioactive constituents, including 9-Octadecenoic acid (Z)-, methyl ester, and hexadecanoic acid, methyl ester as major constituents found in all the groups of P. frutescens leaves. The phenol (gallic acid) and flavonoids (rutin, kaempferol, and quercetin) were also observed to increase after inoculation by HPTLC analysis. The enhancement in the phytochemical content was co-related with improved anti-oxidant potential which was analyzed by DPPH (% Inhibition: 83.45 µg/ml) and FRAP (2.980 µM Fe (II) equivalent) assay as compared with the control group.ConclusionInoculation with I. lenis significantly enhances the uptake of nutritional constituents, phytochemicals, and antioxidant properties in P. frutescens, suggesting its potential to boost the therapeutic properties of host plants.Graphical

Anti-inflammatory potential of Piper betleoides C. DC., a promising Piper species of Northeast India: in vitro and in vivo evidence and mechanistic insight.

The present study aims to investigate the anti-inflammatory potential of the leaf hydroalcoholic extract of Piper betleoides C. DC., also known as "Jangli Paan" in Northeast India, using lipopolysaccharide (LPS)-treated both cell culture (RAW264.7, macrophage cells) and animal (albino rat) model of inflammation. Treatment with leaf hydroalcoholic extract of Piper betleoides (PBtE) dose-dependently (5, 10, and 20µg/mL) decreased the secretion of pro-inflammatory (TNF-α, IL-6, and MCP-1) and increased anti-inflammatory (IL-4 and IL-10) cytokines in LPS-treated macrophages. Similarly, treatment with PBtE also prevented the alternation in mRNA expression of inflammatory markers (TNF-α, CCL-2, IL-6, and IL-10) in LPS-treated macrophages. Dose-dependent supplementation with PBtE further reduced the production of intracellular ROS and increased the phagocytosis efficacies in LPS-treated cells. Further in vivo studies demonstrated that treatment with PBtE dose-dependently (50, 100, and 200mg/kg body weight) prevented the dysregulation of the secretion of inflammatory cytokines (TNF-α, IL-4, IL-6, and IL-10) and reduced the circulatory levels of prostaglandin (PGE2) and nitric oxide products (nitrite) in LPS-treated animals. In addition, alternation of blood cell profiling and the liver as well as kidney dysfunctions were also prevented by the treatment with PBtE in LPS-treated rats. The anti-inflammatory potential of PBtE was comparable to those seen in sodium diclofenac (positive control) treated group. LC-MS analyses showed piperine, piperlongumine, piperolactam-A, and dehydropipernonaline and GC-MS analyses demonstrated phytol, caryophyllene, and falcarinol as the phytochemicals present in Piper betleoides, which might play an important role in preventing inflammation and associated pathophysiology. Different treatments didn't cause any toxicity in cell culture and animal models. This study for the first time demonstrated the promising anti-inflammatory potential of the leaf hydroalcoholic extract of Piper betleoides.

Sustainable Solution to Antibiotic Resistance: Pavetta indica-Based Nanomedicine

The escalating global health crisis, characterized by the emergence of antimicrobial-resistant pathogens, necessitates innovative strategies. This study explores the potential of Pavetta indica, a previously underutilized plant, as a multifaceted resource for addressing this critical challenge. A comprehensive phytochemical investigation unveiled a rich repertoire of bioactive compounds within P. indica, including essential metabolites Moisture (9.14%), Crude Protein (10.93%), and Crude Fiber (15.46%). Additionally, significant levels of Calcium, Phosphorus, and Ether Extract were identified, suggesting its potential contribution to a balanced diet and a diverse array of secondary metabolites identified through GC-MS analysis identified diverse bioactive compounds including Dodecanoic acid, Lupeol, and β-D-Glucopyranose among others, highlighting its potential health benefits and paving the way for further research on specific bioactivities. P. indica extract exhibited concentration-dependent ABTS and DPPH scavenging activities, comparable to ascorbic acid. This underscores its potential as a natural antioxidant source to combat oxidative stress-related diseases. Leveraging the bio-reducing capabilities of P. indica extract, we embarked on the green synthesis of silver nanoparticles. P. indica extract successfully synthesized silver nanoparticles, confirmed by UV-Vis spectroscopy (SPR band at 420 nm) and TEM (spherical particles, 25-50 nm). These nanoparticles showed potent antimicrobial activity against Bacillus subtilis, E. coli, and Pseudomonas aeruginosa, comparable to Gentamicin. The synthesized silver nanoparticles demonstrated concentration-dependent antifungal activity against Candida albicans, Aspergillus fumigatus, and Sporothrix schenckii, suggesting their potential as effective antifungal agents. Our findings underscore the significance of exploring underutilized plant resources for developing innovative solutions to pressing global health challenges. By integrating phytochemistry, nanotechnology, and microbiology, this research offers a promising approach to combating antimicrobial resistance. The study's outcomes lay the groundwork for future investigations into the underlying mechanisms of antimicrobial action, optimization of nanoparticle properties, and preclinical evaluation of their therapeutic efficacy.

An initial exploration of machine learning for establishing associations between genetic markers and THC levels in Cannabis sativa samples

Cannabis sativa, a globally commercialized plant used for medicinal, food, fiber production, and recreation, necessitates effective identification to distinguish legal and illegal varieties in forensic contexts. This research utilizes multivariate statistical models and Machine Learning approaches to establish correlations between specific genotypes and tetrahydrocannabinol (Δ9-THC) content (%) in C. sativa samples. 132 cannabis leaves samples were obtained from legal growers in Piedmont, Italy, and illegal drug seizures in Turin. Samples were genetically profiled using a 13-loci STR multiplex and their Δ9-THC content was detected through quantitative GC-MS analysis. This study aims to assess the use of supervised classification modelling on genetic data to distinguish cannabis samples into legal and illegal categories, revealing distinct clusters characterized by unique allele profiles and THC content. t-distributed Stochastic Neighbor Embedding (t-SNE), Random Forest (RF) and Partial Least Squares Regression (PLS-R) were executed for the machine learning modelling. All the tested models resulted effective discriminating between legal samples and illegal. Although further validation is necessary, this study presents a novel forensic investigative approach, potentially aiding law enforcement in significant marijuana seizures or tracking illicit drug trafficking routes.

GC–MS analysis, molecular docking, and apoptotic-based cytotoxic effect of Caladium lindenii Madison extracts toward the HeLa cervical cancer cell line

Utilizing medicinal plants and other natural resources to prevent different types of human cancers is the prime focus of attention. Cervical cancer in women ranks as the fourth most common type of malignancy. The current study used gas chromatography-mass spectrometry (GC–MS) to identify the active phytochemical constituents from Caladium lindenii leaf extracts using ethanol (ECL) and n-hexane (HCL) solvents. Plant extracts were tested for potential cytotoxic effects on HeLa and HEK-293 T cells using the MTT (3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide) and the crystal violet assays. SYBR Green-based real-time PCR was performed to assess the mRNA expression profile of the apoptosis biomarkers (BCL-2 and TP53). The molecular interaction of the compounds with the targeted proteins (TP53, BCL2, EGFR, and HER2) was determined using molecular docking. GC–MS analysis revealed a total of 93 compounds in both extracts. The ECL extract significantly reduced the proliferation of HeLa cervical cancer cells, with an IC50 value of 40 µg/mL, while HEK-293 T cells showed less effect (IC50 = 226 µg/mL). The quantitative RT-PCR gene expression analysis demonstrated the ethanol extract regulated TP53 and BCL2 mRNA expressions in treated cancer cell samples. Heptanediamide, N,Nʹ-di-benzoyloxy-(− 10.1) is the best-docked ligand with a TP53 target found in the molecular docking study, whereas EGFR/Clionasterol had the second highest binding affinity (− 9.7), followed by EGFR/Cycloeucalenol (− 9.6). It is concluded that ECL extract has promising anti-cervical cancer potential and might be valued for developing new plant-derived anticancer agents after further investigations.

Synergistic photocatalytic degradation of ciprofloxacin under natural sunlight using hot dip galvanization and medical incineration waste residues

To improve the photodegradation capacity, for the first time, a simple yet efficient photocatalyst was prepared by solely employing hot dip galvanization waste (GW) and fly ash (FA) disposed from medical waste incinerators. Impressively, the as-synthesized photocatalyst (GW-FA) in the ratio 3:1 displayed an outstanding ciprofloxacin degradation efficiency of 98.3% under natural sunlight within 60 min and possessed superior reusability. Herein, adjusting the amount of GW evidenced effective tuning of the electronic band structure and increased active sites. Detailed microscopic morphology, chemical structure, magnetic, and optical properties of GW-FA were studied by UV-DRS, FESEM-EDX, HRTEM, XRD, XPS, ESR, VSM, and AFM, which confirmed the successful fabrication of GW-FA and their outstanding ability to reduce the recombination rate. Besides, the effects of crucial experimental parameters (concentration, pH, and photocatalyst loading) on ciprofloxacin degradation were examined using RSM-BBD. Further, OH• was manifested to be the main active species for the photodegradation of ciprofloxacin. Eventually, GC-MS analysis was employed to deduce plausible photodegradation pathways, and ICP-AES analysis proved that the concentration of leached heavy metals was lower than that of the standard limits for irrigation water. This work establishes a new route for effectively reutilizing waste generated from medical waste incinerators and galvanization industries as a photocatalyst, which otherwise would be disposed in landfills.

Synergistic Catalysis of Water-Soluble Exogenous Catalysts and Reservoir Minerals during the Aquathermolysis of Heavy Oil.

Oil serves as the essential fuel and economic foundation of contemporary industry. However, the use of traditional light crude oil has exceeded its supply, making it challenging to meet the energy needs of humanity. Consequently, the extraction of heavy oil has become crucial in addressing this demand. This research focuses on the synthesis of several water-soluble catalysts that can work along with reservoir minerals to catalyze the hydrothermal cracking process of heavy oil. The goal is to effectively reduce the viscosity of heavy oil and lower the cost of its extraction. Based on the experimental findings, it was observed that when oil sample 1 underwent hydrothermal cracking at a temperature of 180 °C for a duration of 4 h, the amount of water added and catalyst used were 30% and 0.2% of the oil sample dosage, respectively. It was further discovered that the synthesized Mn(II)C was able to reduce the viscosity of oil sample 1 by 50.38%. The investigation revealed that the combination of Mn(II)C + K exhibited a significant synergistic catalytic impact on reducing viscosity. Initially, the viscosity reduction rate was 50.38%, which climbed to 61.02%. Subsequently, when catalyzed by the hydrogen supply agent isopropanol, the rate of viscosity reduction rose further to 91.22%. Several methods, such as freezing point analysis, thermogravimetric analysis, DSC analysis, component analysis, gas chromatography, wax crystal morphology analysis, and GC-MS analysis, were conducted on aqueous organic matter derived from heavy oil after undergoing different reaction systems. These analyses confirmed that the viscosity of the heavy oil was decreased. By studying the reaction mechanism of the model compound and analyzing the aqueous phase, the reaction largely involves depolymerization between macromolecules, breakdown of heteroatom chains, hydrogenation, ring opening, and other related consequences. These actions diminish the strength of the van der Waals force and hydrogen bond in the recombinant interval, impede the creation of a grid-like structure in heavy oil, and efficiently decrease its viscosity.

Discovery of novel Trichoderma-based bioactive compounds for controlling potato virus Y based on molecular docking and molecular dynamics simulation techniques

BackgroundAlthough potato virus Y (PVY) is the most serious virus-infecting potato plants worldwide, the losses concurred by it remain unmanageable due to the lack of efficient anti-PVY agents. Hence, the objective of this study was to assess the antiviral properties of secondary metabolite compounds obtained from culture filtrates of four Trichoderma spp. isolates. The assessment was conducted using computational methods, including molecular docking, absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis, as well as molecular dynamics simulations. The aim was to develop novel and effective agents for combating PVY.ResultsThe GC–MS analysis of the studied Trichoderma spp. secondary metabolites revealed 24 compounds with relative amounts exceeding 10%. Molecular docking was then performed using MOE software to evaluate the activity of these compounds against the PVY protein coat (PDB-ID: 6HXX). Ningnanmycin and ribavirin, known plant virus inhibitors, were employed as reference ligands for comparison. Among the compounds tested, C9, C10, C13, and C19 exhibited superior docking scores, root mean square deviation (RMSD) values, and binding modes compared to the reference ligands. In addition, these compounds successfully passed the ADMET analysis. Further investigation focused on compounds C13 and C19, which underwent in-depth analysis through MDs for 100 ns. The MDs trajectories demonstrated that both complexes exhibited favorable stability, compactness, and binding modes throughout the simulation period. However, the C19/PVY-CP complex outperformed the C13 complex in all calculated parameters such as RMSD, root mean square fluctuation (RMSF), radius of gyration (RoG), solvent-accessible surface area (SASA), and intermolecular hydrogen bonds. Interestingly, these findings aligned with the results obtained from the docking analysis, indicating that C9 and C10 possess high potential against PVY, as they exhibited binding modes like that of C19.ConclusionThese promising outcomes provide a solid foundation for considering the potential use of compounds C9, C10, C13, and C19 as antiviral agents. Further experimental validation and in-depth studies are warranted to assess the efficacy and safety of these compounds and their potential as antiviral therapeutics. To our knowledge, this is the first report to study the biological activities of the Trichoderma-based bioactive compounds against PVY using computational techniques.Graphical abstract

Implications of White Light-Emitting Diode-Based Photoirradiation on Green Synthesis of Silver Nanoparticles by Methanol- and Aqueous-Based Extracts of Bergenia ciliata Leaves.

Bergenia ciliata (BC) is a perennial herb that is frequently used as a traditional medicine. Its leaves and rhizomes are reported to have significant antioxidant, metal-reducing, and chelating properties. Although the rhizomes have the potential to synthesize silver nanoparticles (AgNPs), the leaves are yet to be studied for the green synthesis of metal nanoparticles. Likewise, photoirradiation also plays a significant role in the green synthesis of metal nanoparticles. In the current study, we intended to demonstrate the implications of photoirradiation by white light-emitting diode (LED) on the aqueous and methanol extracts (AE and ME, respectively) of BC leaf-mediated green synthesis of AgNPs. In this regard, the AgNP synthesis of the two extracts was performed in the dark and under 250-lumen (lm) and 825 lm LED bulbs. The physicochemical characterization of the synthesized nanoparticles was also performed, wherein percent nanoparticles yield, morphology of the nanoparticles, shape, size, percent elemental composition, crystallinity, and nanoparticle stability were studied. The nanoparticle-synthesizing potential of the two extracts contradicted significantly in the presence and absence of light, while the AE produced a significantly high number of nanoparticles in the dark (17.26%), and increasing light intensities only attenuated the nanoparticle synthesis, whereas ME synthesized comparatively negligible silver nanoparticles in the dark (1.23%). However, increasing light intensities significantly enhanced the number of nanoparticles synthesized in 825 lms (7.41%). The GCMS analysis further gave a comparative insight into the phytochemical composition of both extracts, wherein catechol and pyrogallol were identified as major reducing agents for nanoparticle synthesis. The influence of light intensities on the physiochemical characterization of AgNPs was predominant. While the size of both the AE- and ME-mediated AgNPs increased considerably (20-50 nm diameter) with increasing light intensities, the percent of silver atoms decreased significantly with increasing light intensities in both the AE- and ME-mediated AgNPs with ranges of 13-18% and 14-24%, respectively. The nanoparticle stability studies suggested that both the AE- and ME-mediated AgNPs were stable for up to 15 days when stored at 4 °C. The stability of both nanoparticles was attributed to the presence of a wide range of phytochemicals. In conclusion, the AE of BC leaves was reported to have significantly higher AgNP-synthesizing potential as compared to the ME. However, AE-mediated AgNP synthesis is attenuated by photoirradiation, whereas ME-mediated AgNP synthesis is enhanced by photoirradiation. The photoirradiation by white LED light increases the size of the AgNPs, while the percent silver composition declines, irrespective of the extract type. Both extracts, however, have nanoparticle stabilizing potential, thereby producing stable nanoparticles.

Harnessing Desmochloris edaphica Strain CCAP 6006/5 for the Eco-Friendly Synthesis of Silver Nanoparticles: Insights into the Anticancer and Antibacterial Efficacy.

Microalgae-mediated nanoparticle (NP) biosynthesis is a promising green synthesis method that overcomes the challenges of conventional synthesis methods. The novel Desmochloris edaphica strain CCAP 6006/5 was isolated, purified, and characterized morphologically and genetically. GC-MS analysis of the algal biomass (DBio) phytochemicals showed the abundance for elaidic acid (18.36%) and monoolein (17.37%). UV-VIS spectroscopy helped analyze the effects of the AgNO3 concentration, algal/silver nitrate ratio, temperature, reaction time, illumination, and pH on AgNP synthesis. DBio extract or cell-free medium (DSup) of D. edaphica successfully biosynthesized small silver NPs (AgNPs), namely, DBio@AgNPs and DSup@AgNPs, under optimum reaction conditions. TEM and SEM showed a quasi-spherical shape, with average diameters of 15.0 ± 1.0 nm and 12.0 ± 0.8 nm, respectively. EDx and mapping analyses revealed that silver was the main element, the NP hydrodynamic diameters were 77.9 and 62.7 nm, and the potential charges were -24.4 and -25.8 mV, respectively. FTIR spectroscopy revealed that the DBio@AgNPs, and DSup@AgNPs were coated with algal functional groups, probably derived from algal proteins, fatty acids, or polysaccharides, representing reductant and stabilizer molecules from the synthesis process. They showed significant anticancer activity against breast cancer cells (MCF-7), low toxicity against normal kidney cells (Vero), and potent inhibitory activity against Staphylococcus aureus, Bacillus subtilis, and Shigella flexneri. D. edaphica is a novel biomachine for synthesizing small, stable and potent therapeutic AgNPs.

Profiling of Phytochemicals in the Leaves of Asystasia gangetica (L) T. Anderson using GC-MS and HPLC Analysis

Asystasia gangetica is a perennial herb that has naturalized in Africa and Asia, where it is use in treatment of varying ailments such as lowering of blood sugar, sexually transmitted infections, reduce swelling and ear disease. The presence of phytochemicals in this plant may be responsible for its acclaimed effects. This study aims to identify the phytoconstituents in the leaves of Asystasia gangetica. Preliminary phytochemical screening was achieved by standard methods, GC-MS and HPLC analyses were utilized to determine volatile and non-volatile compounds. Phytochemicals identified include alkaloids, tannins, steroids, saponins, flavonoids, and glycosides. GC-MS analysis identified twenty-eight compounds with Z-(13,14-Epoxy)tetradec-11-en-1-olacetate (8.72 %); Octadecane, 1-(ethenyloxy)- (8.77 %); Cycloheptano[d]imidazolidine, 1,3- (9.81 %); cis-Vaccenic acid (10.20 %); 15-Hydroxypentadecanoic acid (11.94 %) as the prominent compounds and HPLC evaluation reported the most prominent compounds such as proanthocyanidin (6.69 %), flavone (7.51 %), spartein (7.64 %), aphylidine (10.33 %) and cyanogenic glycoside (10.51 %) respectively. Identification of these compounds with documented evidence of pharmacological activities, thus validate the use of Asystasia gangetica, in many disease conditions.