Enzyme Inhibitory Properties Research Articles

Bio-MOFs Based on Natural Phenolic, Hematoxylin Leverages Biomedical Applications: Enzyme Inhibition, Antioxidant, and Antibacterial Properties.

Here, using natural hematoxylin (HT) as linker, metal-organic frameworks (MOFs) from Cu(II), Fe(II), and Fe(III) ions was prepared. The SEM images and DLS analyses revealed HT-based MOFs are <micrometer sizes with the highest surface area value of 49.2 m2/g for HT-Fe(III) MOFs. Interestingly, HT-based MOFs exhibit fluorescent properties at λem=330 nm with fluorescence intensities of 11485, 2120, and 6790 (a.u) for HT-Cu(II), Fe(II), and Fe(III) MOFs, respectively. Moreover, HT-based MOFs inhibited α-glucosidase enyzme in a concentration-dependent manner e. g., 33.1 %, 69.8 %, and 59.7 % of Cenzyme=500 mg/mL was inhibited by HT-Cu(II)-MOF, HT-Fe(II)-MOF, and HT-Fe(III)-MOFs, respectively. The minimum bactericidal concentration (MBC) values of HT-Cu(II) MOFs for Escherichia coli (gram -), Staphylococcus aureus (gram +), and Candida albicans are determined as 5, 5, and 10 mg/mL, respectively. Also, the antioxidant activities of 250 ppm HT-based MOF based on total phenol content (TPC) tests revealed 279, 208, 124, and 152 mg.gallic acid equivalent/mL (mg GA equivalency/mL) for HT, HT-Cu(II) MOF, HT-Fe(II) MOF, and HT-Fe(III), respectively affirming that antioxidant properties were retained. Moreover, HT-Fe(II) and HT-Fe(III) MOFs (62.5 μg/mL) against human null-1 lung cell line revealed cell viabilities of 98.7±12.2 % and 88.9±11.7 %, respectively as concentration-dependent biocompatibility of MOFs.

Phytochemical composition, antioxidant activities and anti‐obesity potential of selected vegetables as affected by drying methods

AbstractObesity has reached epidemic statistics worldwide and there is an urgent need to explore more available options in addressing the condition. The potential of vegetables as natural sources of enzyme inhibitors that can regulate the progression of obesity is of great interest particularly due to possible synergistic antioxidant activities. In this study, we evaluated the phytochemical composition, antioxidant activities, and in vitro enzyme inhibition properties of selected vegetables as influenced by sun and cabinet drying methods. While a significant increase was observed in the phytochemical composition of most of the vegetables, the two drying methods had varying effects on all parameters. Cabinet drying yielded higher saponin (2.86–4.67 mg/100 g), phenolics (19.30–57.02 mg/100 g), and alkaloids (31.58–37.61 mg/100 g) contents while sun drying gave better results for flavonoids (88.13–234.15 mg/100 g). The DPPH (11.45%–29.61%) and ABTS (22.70%–35.48%) antioxidant activities varied significantly. Cabinet‐dried cabbage and sun dried carrot flours displayed the highest inhibition against alpha amylase and pancreatic lipase, respectively. A strong positive correlation was observed between phenolics and amylase inhibition and also between saponin and pancreatic lipase inhibition. Consequently, vegetable flours could serve as versatile products for the therapeutic management of obesity and related diseases.

Ex-vivo antioxidant, enzyme inhibitory properties and computational analysis unveil the molecular mechanism of cardiac and penile phosphodiesterase-5 inhibition by bacterial strain HOKA1 extract as an aphrodisiac's agent

Ex-vivo antioxidant, enzyme inhibitory properties and computational analysis unveil the molecular mechanism of cardiac and penile phosphodiesterase-5 inhibition by bacterial strain HOKA1 extract as an aphrodisiac's agent

Design, Synthesis, QSAR Studies, and Molecular Modeling of Some Novel Bis Methyl 2-[3-(benzo[d]thiazol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin- 5-ylidene]acetates and Screening of their Antioxidant and Enzyme Inhibition Properties.

Benzothiazolamine-based bisthiourea precursors were prepared in good yields. These bisthiourea derivatives were cyclized into symmetrical Bis Methyl 2-[3-(benzothiazol- 2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin-5-ylidene]acetates, by their condensation with (DMAD) dimethyl but-2-meditate in the presence of dry methanol. All these compounds were evaluated for their biological applications. Antioxidant activities were performed by adopting a DPPH radical assay, and an in vitro enzyme inhibition assay was performed to investigate their enzyme inhibitory potential against butyrylcholinesterase (BChE) and acetylcholinesterase (AChE). Molecular modeling and QSAR studies were performed to monitor the binding propensity of imidathiazolidinone derivatives with enzymes and DNA. Also, electronic and steric descriptors were calculated to determine the effect of structure on the activity of imidathiazolidinone derivatives. The characterization of all the synthesized compounds was done by their physical data, FT-IR, NMR and elemental analysis.

Biological characterization of marine algae and its potent in vitro antioxidant, antimicrobial and larvicidal activity: a focus on Ulva lactuca Linnaeus 1753: 1163.

This study evaluated the biological characteristics of seaweeds Turbinaria ornata, Ulva lactuca, and Gracilaria crassa. Among the seaweeds tested, ethyl acetate extract of Ulva lactuca exhibited the highest antibacterialactivity against Salmonella enterica, Staphylococcus aureus, and Pseudomonas aeruginosa. The phytochemical analysis of ULME and ULEA showed the presence of most of the tested phytochemicals, whereas only amino acids, tannins, glycosides, and carbohydrates were detected by ULHE. The DPPH scavenging property of U. lactuca exerted the maximum antioxidant property of 62.54% (ULME), 75.64% (ULEA), and 39.55% (ULHE), whereas the alpha amylase inhibitory property (µg/mL) of ULME, ULEA, and ULHE was, respectively, 80.99, 51.15, and 49.23. ULME, ULEA, and ULHE exhibited the greatest alpha-glucosidase inhibition, with IC50 values (g/mL) of 116.12, 45.59, and 170.10 correspondingly. ULEA also showed potent mosquito-larvicidal effects against Aedes aegypti larvae with the maximum lethal concentration values with LC50 and LC90 values (mg/mL) being 11.55 and 65.97, respectively. FTIR analysis of ULME, ULHE, and ULEA were found to have various functional groups, including alkanes, carboxylic acids, alkenes, alkynes, aldehydes, amides and alkanes, ketones, and aromatics, while HPLC revealed a strong peak at 4.760 retention time. In conclusion, Ulva lactuca, particularly its ethyl acetate extract, demonstrates significant antibacterial, antioxidant, and enzyme-inhibitory properties, highlighting its therapeutic and biotechnological potential. Its diverse phytochemicals and effective mosquito-larvicidal activity further support its broad application prospects.

Phytochemical Characterization Utilizing HS-SPME/GC-MS: Exploration of the Antioxidant and Enzyme Inhibition Properties of Essential Oil from Saudi Artemisia absinthium L.

Background/Objectives: This study aimed to analyze the chemical composition and biological activities of Artemisia absinthium L. essential oil, focusing on its antioxidant and enzyme inhibition (α-amylase and urease) properties. Additionally, in vitro pharmacokinetic and pharmacodynamic evaluations were conducted through in silico molecular docking and BOILED-Egg models to assess its therapeutic potential and its potency in treating oxidative-stress-related diseases. Methods: The essential oil was isolated by the hydrodistillation (HD) of fresh plant material, and volatiles released from dried plant material were sampled via headspace solid-phase microextraction (HS-SPME), followed by a phytochemical profiling analysis through the GC-MS tool. Antioxidant capacity was assessed using DPPH, ABTS, FRAP, and nitric oxide scavenging assays, while enzyme inhibition activities were tested against α-amylase and urease. Molecular docking and BOILED-Egg models were used to evaluate compound interactions with NADPH oxidase and predict pharmacokinetic behavior, respectively. Results: HS-SPME and HD yielded 46 and 25 compounds, respectively, primarily terpenoids represented by camphor (26.4%) and cis-davanone (18.0%) in HS-SPME, while in the HD essential oil, cis-davanone (60.2%) and chamazulene (10.8%) were most prevalent. The antioxidant assays showed a strong activity, with a total antioxidant capacity of 821.8 mg ascorbic acid Eq/gm. The essential oil inhibited urease by 86.7% and α-amylase by 81.8%. Molecular docking showed strong binding affinities with NADPH oxidase, supporting the antioxidant results. Conclusions:A. absinthium EO demonstrated potent antioxidant and enzyme inhibitory activities, suggesting its therapeutic potential for treating enzyme-related disorders like diabetes mellitus and its possible use as a cure for many oxidative-stress-related diseases, thus validating the folkloric use of this plant.

Biological Potential of Asphodelus microcarpus Extracts: α-Glucosidase and Antibiofilm Activities In Vitro.

Type 2 diabetes (T2D), characterized by insulin resistance and β-cell dysfunction, requires continuous advancements in management strategies, particularly in controlling postprandial hyperglycemia to prevent complications. Current antidiabetics, which have α-amylase and α-glucosidase inhibitory activities, have side effects, prompting the search for better alternatives. In addition, diabetes patients are particularly vulnerable to yeast infections because an unusual sugar concentration promotes the growth of Candida spp. in areas like the mouth and genitalia. Asphodelus microcarpus contains bioactive flavonoids with potential enzyme inhibitory properties. This study investigates α-amylase and α-glucosidase inhibitory activities and antioxidant and antimycotic capacity of ethanolic extracts from different parts of A. microcarpus. Results show that extracts significantly inhibit α-glucosidase, with the IC50 value being up to 25 times higher than for acarbose, while exerting low α-amylase activity. The extracts also demonstrated strong antioxidant properties and low cytotoxicity. The presence of phenolic compounds is likely responsible for the observed biological activities. Molecular docking analysis of 11 selected compounds identified emodin and luteolin as significant inhibitors of α-glucosidase. Additionally, the extracts demonstrated significant antibiofilm action against an MDR strain of Candida albicans. These findings suggest that A. microcarpus is a promising source of natural compounds for T2D management.

Investigation of the chemical composition and biological activities of Eremurus spectabilis M. Bieb through antioxidant, enzyme inhibition, COX-2 and iNOS assessment.

Eremurus spectabilis is widespread and used primarily for medicinal and culinary purposes. This study aimed to evaluate the chemical composition, antiradical and antioxidant activities, enzyme inhibitory activities, and anti-inflammatory properties of various extracts from the aerial parts of E. spectabilis. Various assays were used to investigate the antioxidant and enzyme inhibitory properties. The chemical composition of the tested extracts was analyzed using High-Performance Liquid Chromatography-Electrospray Ionization Tandem Mass Spectrometry (HPLC-ESI-MS/MS). Additionally, the extracts were tested on isolated mouse colon tissue challenged with E. coli lipopolysaccharide (LPS) to replicate the inflammation and oxidative stress burden characteristic of inflammatory bowel diseases. In the chemical composition, vanillic, ferulic, 4-hydroxybenzoic acids were the prominent compounds. The greatest antioxidant activity was observed in the methanol and water extracts from the aerial parts. Enzyme inhibition tests showed that the ethyl acetate extract had the highest anti-acetylcholinesterase activity. The gene expression of pro-inflammatory cyclooxygenase-2 (COX-2) and pro-oxidant inducible nitric oxide synthase (iNOS) biomarkers were assayed. Among the extracts, the methanol extract was the most effective in blunting LPS-induced gene expression of COX-2. E. spectabilis may serve as a valuable source of phytochemicals for combating oxidative stress and inflammation-driven diseases, with a particular emphasis on colon inflammatory condition.

Assessing Algerian Ilex aquifolium L.’s phenolic compounds, antioxidant and enzyme inhibitory properties to find a new natural remedy for Alzheimer’s, diabetes and skin diseases

This research explored the impact of methanolic extracts from the fruits and leaves of Ilex aquifolium L., a rare Algerian species, on several enzymes, focusing on tyrosinase, α-amylase, α-glucosidase, and cholinesterases, as well as their antioxidant potential in vitro assays, including phosphomolybdenum, DPPH, ABTS, CUPRAC, FRAP, and MCA. HPLC-DAD analysis identified chlorogenic acid, rosmarinic acid, hesperidin, and quercetin as predominant phenolic components. Both extracts exhibited notable antioxidant properties, up to 250.08 mg TE/g for fruits and 237.08 mg TE/g for leaf extracts. Enzyme inhibitory assays demonstrated significant inhibition against AChE and BChE with maximum activities of 2.34 mg GALAE/g in leaves and 4.32 mg GALAE/g in fruits. Additionally, considerable tyrosinase inhibition was observed in leaves at 39.69 mg KAE/g. These findings highlight I. aquifolium L. as a valuable source for investigating natural antioxidants and enzyme inhibitors, particularly for possible cosmetics and food additives applications.

New Phytol Derivatives with Increased Cosmeceutical Potential.

Natural compounds are widely incorporated into cosmetic products for many purposes. Diterpenes often function as fragrances, enhancing the sensory experience of these formulations. However, current trends in cosmetic science aim to develop multifunctional products, where compounds traditionally used for texture or fragrance also possess biological activities that contribute to the product's efficacy. In this context, this study focuses on synthesizing derivatives of phytol-a compound already presents in cosmetic formulations-to enhance its anti-aging properties. The derivatives were synthesized through esterification with substituted benzoic and cinnamic acids, known for their antioxidant and enzyme inhibition properties. Reaction yields ranged from 91.0% to 5.2%, depending on the substituents in acid derivatives. The structures of the synthesized compounds were confirmed through NMR and MS techniques. Both the natural and newly synthesized derivatives were evaluated for their cosmeceutical potential using antioxidant assays and inhibition assays for tyrosinase, elastase, collagenase, and hyaluronidase. This work presents the first report of the synthesis and cosmetic evaluation of several of these derivatives. Comparing with phytol (1), which presented an IC50 of 77.47 µM, four of the derivatives presented improved tyrosinase inhibitory activity, with phytyl 4-methoxybenzoate being the most active (IC50 = 27.9 µM), followed by phytyl benzoate with an IC50 of 34.73 µM. Substitutions at other positions on the aromatic ring were less effective. Molecular docking studies confirmed that the modifications potentiated a stronger interaction between the synthesized compounds and tyrosinase.

From parasitic life to health-promoting applications - A versatile goldmine discovered in nature's secret treasure chest: Orobanche nana

Studies evaluating the phytoconstituents and therapeutic potential of species belonging to Orobanche (Family Orobanchaceae) are rather limited. The present study was designed to evaluate the chemical composition, antioxidant, enzyme inhibition and cytotoxic properties of the aerial parts of Orobanche nana Noë ex Rchb. Extracts were prepared by sequential maceration in dichloromethane, ethyl acetate and ethanol and finally an aqueous extraction by infusion were performed. NMR and LC-DAD-MS analysis allowed the identification of different phytoconstituents including the characteristic compounds of Orobanche like verbascoside, poliumoside, orobanone and orobanchoside. The ethanol extract displayed the highest total phenolic (115.63 mg GAE/g) and flavonoids (16.53 mg RE/g) contents, antiradical (DPPH = 623.70 mg TE/g; ATBS = 843.50 mg TE/g) and ions reducing (Cu++ = 725.39; Fe+++ = 617.70) properties while the aqueous extract exerted the best chelating power (19.54 mg EDTAE/g). It was determined that EtOH and Water extracts applied to HepG2 cells decreased the levels of anti-apoptotic proteins p-NFκB, BCL-2 and BCL-XL, while increasing the levels of apoptotic proteins BAX and p-53, thus inhibiting cell survival. In addition, Orobanche nana played an active role in the rearrangement of overexpress MMPs that cause disruption of ECM homeostasis. We employed Network Pharmacology to investigate the mechanisms through which Orobanche nana's compounds impact Kidney and Liver diseases. These findings suggested that O. nana could be a promising source of bioactive molecules with potential therapeutic applications.

Synthesis and in vitro Biological Evaluation of a Series of 5-Benzylidene Derivatives of Rhodanine-Sulfonylurea Hybrid as a Novel Class of α-Glucosidase Inhibitors

A novel rhodanine-sulfonylurea hybrid (C) has been prepared based on the isocyanate-amine reaction conditions in the first step and its 5-benzylidene analogues (C1-C13) were synthesized using Knoevenagel reaction conditions as the subsequent step. The physical and spectral characterization of all the synthesized compounds (C-C13) was performed using FT-IR, 1H NMR and HR-ESI-MS spectral methods. All compounds were subjected to in vitro α-glucosidase enzyme inhibitory properties at 100 µM concentration. The results were compared with a standard drug, voglibose, also tested at the similar concentrations. The bioassay results revealed that the intermediate compound C was more potent with a percentage inhibitory activity of 64.86%, which is relatively better than the series of 5-benzylidene analogues (C1-C13) synthesized from the intermediate C. This clearly displayed that substitution at position-5 on the rhodanine ring of intermediate C is not a favourable substitution to enhance the bioactivity; however, one of the derivative compounds, C12, has exhibited potency of 58.32%, which is close to the compound C. It is significant that both the intermediate C and compound C12 displayed better potency compared to the standard voglibose, with percentage inhibition recorded at 37.75%. The additive or synergistic potential of the bioactive pharmacophore tosylurea, which was earlier established, tolerated the rhodanine ring substitution towards retaining the α-glucosidase inhibitory properties.

Chemical profiling By LC[sbnd]HRMS, antioxidant potential, enzyme inhibition, molecular docking and molecular dynamics simulations of Acantholimon acerosum

The principal objective of this study is to evaluate phenolic content and biological activity in vitro and silico properties of A. acerosum (Willd.) Boiss. subsp. acerosum's (A. acerosum). The antioxidant activity of A. acerosum was assessed in a variety of bioanalytical methods. Strong antioxidant activity was shown for both water (WEAA) and ethanol (EEAA) extracts of the aerial parts of A. Acerosum. Also, it was shown that hyperoside is the most prevalent phenolic compound in EEAA (12,940.83 mg kg−1) and WEAA (5409.67 mg kg−1) by LCHRMS. The enzyme inhibitory abilities of the EEAA were then realised. The IC50 values of EEAA against acetylcholinesterase (AChE) (E.C.3.1.1.7), α-glycosidase (E.C.3.2.1.20), and α-amylase (E.C.3.2.1.1) were determined as 1.828 μg mL−1, 0.615 μg mL−1, and 1.081 μg mL−1, respectively. Subsequently, the α-amylase, α-glycosidase, and AChE enzymes were subjected to molecular docking and molecular dynamic interactions using major compounds of EEAA as ligands. High enzyme-inhibiting properties of EEAA were also determined in silico. It has been reported that numerous traditional and contemporary medical applications of A. acerosum. It can be said that the effective antioxidant results obtained in our study are the basis of previously performed traditional or contemporary medical practices.

Phenolic profile, cytotoxicity and in vitro antioxidant and enzyme inhibitory properties of the edible halophyte Sarcocornia fruticosa from southeastern Tunisia

This work aims to boost the sustainable valorization of the edible halophyte Sarcocornia fruticosa (L.) A.J. Scott (Amaranthaceae) from Southern Tunisia by assessing its potential as a source of bioactive components. To achieve this, hydroethanolic extracts of S. fruticosa, collected from two distinct Tunisian biomes (Zarzis: SFZ and Djerba: SFDJ), were profiled for total phenolic, flavonoid, and condensed tannin contents, as well as for individual phenolic composition by HPLC-ESI-MS. Then, the extracts were evaluated for in vitro antioxidant properties via complementary methods and for in vitro inhibition of enzymes related to Alzheimer's disease (acetylcholinesterase: AChE, and butyrylcholinesterase: BuChE), type 2 diabetes (α-glucosidase and α-amylase), and hyperpigmentation and food oxidation (tyrosinase). Finally, they were assessed for acute in vitro toxicity. Our findings identified thirteen phenolic compounds, with rutin being the predominant compound and its content being nearly twice as high in SFZ than in SFDJ (1224.51 and 643.61 mg/kg DW, respectively). Salvianolic acid B was also reported for the first time in Sarcocornia genus. The extracts exhibited notable ferric reducing antioxidant power (FRAP), with SFZ displaying an effective median concentration (EC50) value of 0.97 mg/mL. They also showed promising inhibitory effects on acetylcholinesterase (>40%) and tyrosinase (>50%), without any cytotoxicity. The Zarzis ecotype in particular displayed superior bioactive properties, making it an excellent candidate for future cultivation trials under saline conditions, with potentially valuable economic outcomes for the region. These findings highlight the potential of S. fruticosa as a source of functional ingredients with nutraceutical and therapeutic applications.

Enhancement of phenolic compounds bioaccessibility in jabuticaba wine through fermentation by Saccharomyces cerevisiae

Jabuticaba (Plinia cauliflora), a fruit native to Brazil, is known for the high phenolic content in its peel, which is usually discarded. The development of jabuticaba wine is an alternative for better nutritional and technological utilization of the fruit. In this context, the study is the first to investigate the biotransformation of phenolic compounds in jabuticaba during alcoholic fermentation by Saccharomyces cerevisiae and maturation. The research also explored the antioxidant and antiproliferative effects of the beverages, as well as their ability to inhibit α-glucosidase and lipase. Fermentation of jabuticaba significantly increased total phenolic compounds (4.91 ± 0.07-fold), total anthocyanins (5.62 ± 1.17-fold), cyanidin-3-glucoside (2.05 ± 0.74-fold), gallic acid (57.02 ± 3.70-fold), and protocatechuic acid (3.70 ± 0.51-fold), as well as the bioaccessibility of these compounds. The beverages also showed antiproliferative effects against cancer cells, antioxidant activities, and enzyme inhibition properties. Maturation at 4 ± 2 °C for 30 days reduced the cytotoxicity of the samples. Despite a reduction in phenolic concentration after digestion, the samples retained bioactive potential. These results establish reference data on the chemical composition and bioactive potential of jabuticaba wine.

Evaluation of Prebiotic and Health-Promoting Functions of Honeybee Brood Biopeptides and Their Maillard Reaction Conjugates.

This study addresses the growing interest in natural functional ingredients by evaluating the prebiotic and health-promoting functions of honeybee brood biopeptides (HBb-Bps) and their conjugates. The purpose was to investigate their antioxidant activities, enzyme inhibition properties, and effects on probiotic growth and short-chain fatty acid (SCFA) production. The HBb-Bps were conjugated with honey, glucose, and fructose via the Maillard reaction. Antioxidant activities were assessed using DPPH and ABTS assays. The inhibitory effects on amylase, pancreatic lipase, and the angiotensin-converting enzyme (ACE) were measured. Probiotic growth and SCFA production were evaluated using L. plantarum TISTR846, and L. lactis TISTR1464. The HBb-Bps and their conjugates exhibited enhanced antioxidant activities post-Maillard reaction. They showed moderate enzyme inhibition, which decreased after conjugation. However, ACE inhibition increased with conjugation. The HBb-Bps significantly promoted probiotic growth and SCFA production, with further enhancement by the Maillard reaction. Overall, the HBb-Bps and their conjugates demonstrate significant prebiotic and health-promoting functions, suggesting their potential as natural ingredients in functional foods and nutraceuticals. Further research should focus on the in vivo effects and, given their solubility and stability these biopeptides could be incorporated into functional food formulations, such as health beverages, protein bars, and other fortified foods designed to deliver specific health benefits.

Effect of roasting temperature on the physicochemical characteristics, phenolic content and bioactive potential of Spondias spp. seed flours

The present study aimed to evaluate the effect of roasting temperature on physicochemical characteristics, phenolic content, and bioactive potential of yellow mombin (Spondias mombin L.) and Brazil plum (Spondias tuberosa) seed flours. The flours were characterized and roasted at 165 °C, 170 °C, 175 °C, and 180 °C for 6 min. After treatment, the samples were evaluated concerning color, total phenolic compounds, antioxidant activity, enzyme inhibition and technological properties. Thermogravimetric analysis and differential scanning calorimetry results showed a thermal resistance of the flours up to approximately 200 °C. The color parameters varied significantly between samples, darkening with increasing temperature. Phenolic compounds were partially degraded after roasting. However, the values obtained still guarantee the maintenance of antioxidant capacity, with IC50 (50% radical scavenging activity) values of up to 9.38 mg/mL, and in vitro hypoglycemic activity greater than 70%. Furthermore, all technological properties of the flours remained stable after roasting. Therefore, Spondias spp. seed flours after roasting can be used as a functional ingredient by the food industry.

Synthesis, characterization of novel mannich bases and their acetylcholinesterase and glutathione S-transferase inhibitory properties: An in vitro and in silico mechanism research

In this study, 4-((3,4-Dimethoxybenzylidene)amino)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (4a-g) reacted with formaldehyde and 2,6-dimethylmorpholine to obtain seven novel potential biologically active 4-((3,4-Dimethoxybenzylidene)amino)-2-((2,6-dimethylmorpholino)methyl)-5-alkyl(aryl)-2,4-dihydro-3H-1,2,4-triazol-3-ones (5a-g). The structures (5a-g) of newly synthesized compounds were characterized using FT-IR, 1H-NMR, and 13C-NMR spectral data. The synthesized compounds (5a-g) were investigated for it is in vitro enzyme inhibition properties. Results demonstrated that the newly synthesized compounds had valuable enzyme inhibition activities against acetylcholinesterase (AChE) and glutathione S-transferase (GST) enzymes. Their Ki values were calculated in the range of 0.96 ± 0.0557- 9.7967 ± 5.3105 µM, while their IC50 values were calculated in the range of 1.333–3.551 µM. Tacrine was used for AChE, Ethacrynic acid was used for GST as positive standard. Molecular docking studies revealed that compound 5b binds to AChE and compound 5f binds to GST with high affinity (−10.2 and −9.1 kcal/mol) in protein-ligand complexes. The stability of the ligand-protein complexes was confirmed by 100 ns molecular dynamics simulations.

Combining chemical profiles and biological abilities of different extracts from Tanacetum nitens(Boiss. & Noë)Grierson using network pharmacology.

Tanacetum nitens(Boiss. & Noë)Grierson is an aromatic perennial herb used in Turkish traditional medicine to treat headache, fever, and skin diseases. This study aimed to investigate the chemical composition, antioxidant, enzyme inhibition, and cytotoxic properties of T. nitens aerial parts. Organic solvent extracts were prepared by sequential maceration in hexane, dichloromethane, ethyl acetate, and methanol while aqueous extracts were obtained by maceration or infusion. Nuclear magnetic resonance (NMR) and LC-DAD-MS analysis allowed the identification and quantification of different phytoconstituents including parthenolide, tanacetol B, tatridin B, quinic acid derivatives, β-sitosterol, and glycoside derivatives of quercetin and luteolin. The type and amount of these phytochemicals recovered by each solvent were variable and significant enough to impact the biological activities of the plant. Methanolic and aqueous extracts displayed the highest scavenging and ions-reducing properties while the dichloromethane and ethyl acetate extracts exerted the best total antioxidant activity and metal chelating power. Results of enzyme inhibition activity showed that the hexane, ethyl acetate, and dichloromethane extracts had comparable anti-acetylcholinesterase activity and the latter extract revealed the highest anti-butyrylcholinesterase activity. The best α-amylase and α-glucosidase inhibition activities were obtained from the hexane extract. The dichloromethane and ethyl acetate extracts exhibited the highest cytotoxic effect against the prostate carcinoma DU-145 cells. In conclusion, these findings indicated that T. nitens can be a promising source of biomolecules with potential therapeutic applications.

Phytochemical composition, simulated digestive bioaccessibility and cytotoxicity of Ficus auriculata Lour. fruits: In vitro and in silico insights

Ficus auriculata Lour. (Moraceae) is an underutilized wild edible fruit widely consumed for its nutritional properties. The present study aimed to determine the phytochemical composition and in vitro antioxidant, enzyme inhibitory, anti-inflammatory and anti-cancerous properties of the F. auriculata fruit extracts through in vitro digestion (oral, gastric and intestinal phases). The extracts were obtained by hot extraction and cold maceration methods using aqueous and methanolic solvents. Major phytoconstituents identified through LC-MS was subjected to molecular docking against the target proteins. The elemental analysis shows the presence of major elements; high levels of total phenolic compounds (124.61 ± 0.82 mg gallic acid equivalent/g), flavonoids (76.38 ± 0.82 mg quercetin equivalent/g), vitamin E (32.48 ± 0.09 mg alpha-tocopherol equivalent/g), and carbohydrate (34.59 ± 0.45 mg glucose equivalent/g) in hot extracted methanolic undigested extract (HEM UD) and high level of total protein (124.71 ± 0.34 mg bovine serum albumin equivalent/g) in cold extracted methanolic undigested fruit extract were found. HEM UD showed high antioxidant activity in 2,2′-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid), 2,2-diphenyl-1-picryl-hydrazyl, and superoxide radical scavenging assays with IC50 of 53.30 ± 0.57, 80.69 ± 0.12, and 65.47 ± 1.13 μg/mL, respectively. The HEM UD extract also potentially inhibited the enzyme activity of α-amylase, α-glucosidase, tyrosinase, and protein denaturation (IC50 of 67.76 ± 1.22, 83.18 ± 1.23, 87.24 ± 1.15, and 65.76 ± 0.60 μg/mL). The most potent extract (HEM UD) was studied for its anticancer effects by MTT assay against the MCF-7 and HeLa cell lines with the IC50 of 89.80 ± 0.56 and 60.76 ± 0.04 μg/mL, respectively. The LC-MS analysis elucidated ten phytoconstituents. Based on the molecular docking study, querciturone could potentially be an effective constituent in treating diabetes and inflammation-related issues. The findings indicated the ability of F. auriculata fruits as a promising functional food.