Significant Inhibitory Activity Research Articles

Exploring the Antioxidant and Neuroprotective Potential of Muscari armeniacum: Phenolic Profiling and Enzyme Inhibition

This study aimed to investigate the antioxidant and enzyme inhibitory properties of Muscari armeniacum, a plant native to Türkiye, which is known for its bioactive compound content. Ethanol extracts of Muscari armeniacum were prepared and analyzed using a variety of bioanalytical methods to assess its potential health-promoting properties. The antioxidant capacity was evaluated through Fe³⁺-Fe²⁺ reduction capacity, CUPRAC, DPPH, and ABTS radical scavenging activities. Additionally, the total phenolic and flavonoid contents of the extracts were determined, as these compounds are critical indicators of antioxidant potential. The antioxidant activity of Muscari armeniacum was compared with five standard antioxidants commonly used for benchmarking: BHA, α-tocopherol, BHT, trolox, and ascorbic acid. The extract demonstrated a high flavonoid content (23.24 µg QE/mg extract) and a significant amount of phenolics (14.38 µg GAE/mg extract), with the flavonoid content being particularly noteworthy. In addition to its antioxidant properties, the enzymatic activity assays revealed that the extract significantly inhibited acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes, which are associated with neurodegenerative diseases such as Alzheimer’s. The IC₅₀ values were determined to be 54.14 mg/mL (R² = 0.9695) for AChE and 58.73 mg/mL (R² = 0.9609) for BChE, indicating moderate enzyme inhibition. These results suggest that Muscari armeniacum could serve as a valuable source of bioactive compounds with significant antioxidant and enzyme inhibitory activities. Its potential applications in the treatment of oxidative stress-related diseases and neurodegenerative disorders make it a promising candidate for further pharmacological studies. This research underscores the importance of exploring native plants for their medicinal and therapeutic potential, contributing to the development of alternative treatments for challenging health conditions.

Ellagitannins from Pomegranate Flower with Whitening and Anti-skin Photoaging Effect.

A new depside glucoside rosarugoside E (1), together with four known compounds punicalagin (2), corilagin (3), granatin B (4) and ellagic acid (5) were isolated from the ethanol extract of pomegranate (Punica granatum L.) flower. Their structures were identified based on careful analysis of various spectral data including UV, IR, HR-ESI-MS, 1D and 2D NMR. The whitening and anti-aging effects of all compounds were evaluated based on the levels of protein and gene. The result displayed that all compounds exhibited inhibitory activity for tyrosinase at maximum safe concentration, except for compound 2. Compound 3 and 5 exhibited significant inhibitory activity for tyrosinase, indicating their whitening efficacy. The anti-aging activity evaluation assay showed that all compounds could downregulate expression of MMP1 gene, decreased expression of MMP1, and increased the content of COL1 at the maximum safe concentration compared with negative control (UVA irradiation treatment).

HPTLC-Bioautography-MS-Guided Strategy for the Detection of Phthalides With Antimicrobial and Antioxidant Activities From Ligusticum chuanxiong Essential Oil.

Antimicrobial resistance and free radical-mediated oxidative stress and inflammation involved in many pathological processes have become treatment challenges. One strategy is to search for antimicrobial and antioxidant ingredients from natural aromatic plants. This study established a rapid and high-throughput effect-component analysis method to screen active ingredients from Ligusticum chuanxiong essential oil (CXEO). The study aims to screen phthalides with antimicrobial and antioxidant activities from CXEO by high-performance thin-layer chromatography (HPTLC)-bioautography combined with HPLC-TOF/MS method. Antimicrobial activity was evaluated by disc diffusion and micro broth dilution methods. Antioxidant capacity was performed by DPPH scavenging test. Phthalides in CXEO were identified using HPLC-TOF/MS method. HPTLC-bioautography technique was established to screen phthalides of antifungal and antioxidant activities. CXEO had significant inhibitory activity against Candida albicans, weak or undetected inhibitory activity against Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. For tested strains of C. albicans, inhibition zone diameters ranged from 13 to 17 mm, and MICs were from 0.5 to 2 mg mL-1. CXEO also had strong antioxidant activity, IC50 value for scavenging DPPH free radicals was 1.014 ± 0.014 mg mL-1. Nine phthalides in CXEO were tentatively identified. Ligustilide and senkyunolide A were screened to have both antimicrobial activity against C. albicans and strong DPPH scavenging property. HPTLC-bioautography-MS-guided strategy is very practical for high-throughput screening of antifungal and antioxidant phthalides from CXEO. Invitro experiments have shown that phthalides and CXEO have good biological activities, which may be used to the treatment of C. albicans infection or oxidative stress damage caused by various diseases. The therapeutic potential should be validated invivo in the future.

Synthesis and in-vitro cytotoxicity activity of 1,3,4-oxa-diazolbenzamide derivatives and inhibition of human MAO-A enzyme: A in-silico approaches

The report from the WHO, there are 2 million deaths in worldwide due to cancer in the year 2023. Due to increase death rate, the researchers need to find a new drug for targeting cancer. For the development of new medication for cancer, researcher now worked on the new target like MAO-A, because these group of enzymes are highly expressed in cancer cells. The present study deals with the designing of various substituted N-(1,3,4-oxadiazol- 2-yl) benzamide and it was synthesized. The docking studies revealed that, compound AA5 (-11.5 kcal/mol) showing similar binding affinity of standard molecule clorgyline towards the targeted protein and these molecules shows 2 conventional hydrogen bonds with Tyr 407 and Met 445 amino acid residues. The entire 10 synthesized compounds are evaluated their cytotoxicity activity by in-vitro MTT assay using MCF-7, A549 and the normal breast cell line MCF-10. The A549 cell line shows the most promising sensitivity towards all the synthesized molecules but the compound AA8 (31.546±0.71 nM), AA5 (34.969±0.53 nM), AA35 (37.733±0.78 nM) and AA6 (39.984±0.56 nM). In the MCF-7 cell line showed sensitivity towards the four derivatives such as AA5 (32.292±0.67 nM), AA35 (33.933±0.96 nM), AA7 (34.146±0.19 nM) and AA8 39.328±0.11 nM). In addition to this, the synthesized compounds are subjected to MAO-A enzyme inhibition assay. The results revealed that, the compound AA5 substituted with methyl group (28.00±0.3 nM) showed the highest substantial MAO-A inhibition, followed by compounds AA8 substituted with 2 pyridine moiety (29.28±0.4 nM) and AA35 substituted with furan and methyl group (31.04±0.4), showed significant MAO-A inhibition activity compared to other tested compounds. The both in-vitro cytotoxic studies and enzyme inhibition assay revealed that, compounds AA5, AA8 and AA35 are more sensitive towards tested cell line and MAO-A enzymes. Moreover, the results of cytotoxic activity of normal breast cell lines revealed that the entire tested compound less toxic to the tested cell lines. The designed compounds are also demonstrated a higher docking score and inhibition of human MAO-A enzyme. In addition, the in-silico ADMET screening revealed that all the designed compounds are low toxicity and have adequate pharmacokinetic properties.

Integrating LC-MS/MS and In Silico Methods to Uncover Bioactive Compounds with Lipase Inhibitory Potential in the Antarctic Moss Warnstorfia fontinaliopsis.

Antarctic organisms are known for producing unique secondary metabolites, and this study specifically focuses on the less-explored metabolites of the moss Warnstorfia fontinaliopsis. To evaluate their potential bioactivity, we extracted secondary metabolites using four different solvents and identified significant lipase inhibitory activity in the methanol extract. Non-targeted metabolomic analysis using liquid chromatography-tandem mass spectrometry (LC-MS/MS) on this extract predicted the presence of 12 compounds, including several not previously reported in mosses. To gain insights into their enzyme inhibitory activity, the binding affinities of these candidate compounds to lipase were evaluated through in silico molecular docking. Further validation by molecular dynamics (MD) simulations revealed that hyocholic acid and pheophorbide A form stable complexes with human pancreatic lipase (HPL). Based on these results, targeted fractionation experiments were performed, yielding eight fractions. Among these, Fractions 4 and 6, which are assumed to contain those compounds, exhibited higher lipase inhibitory activity compared to the crude extract. Additionally, pharmacokinetic properties of those compounds were analyzed using SwissADME and Molinspiration calculations, suggesting their potential as drug candidates. This study establishes a promising methodology for identifying rare bioactive compounds of low abundance in underexplored natural resources by combining LC-MS/MS analysis with molecular docking. These findings also provide new insights into the chemical ecology of Antarctic mosses and their potential applications in pharmaceutical development.

Ingenane diterpenoids with anti-inflammatory activity from Euphorbia antiquorum.

The Euphorbia plants are famous for their diterpenoid constituents with diverse structures and broad biological activities. Herein, the discovery of 15 ingenane diterpenoids including 10 previously unreported ones (1-10) from Euphorbia antiquorum was presented. Structures of the undescribed compounds were established via detailed spectroscopic analyses. Meanwhile, a preliminary anti-inflammatory screening revealed that compound 6 showed significant inhibitory activity against the production of nitric oxide, as well as downregulated the expression of COX-2 and IL-6, in lipopolysaccharide-stimulated RAW264.7 macrophages. Further mechanistical exploration revealed that compound 6 could exert its anti-inflammatory effect by inhibiting NF-κB and activating Nrf2 signaling pathways.

Anilino-1,4-naphthoquinones as potent mushroom tyrosinase inhibitors: in vitro and in silico studies

Tyrosinase, a pivotal enzyme in melanin synthesis, is a primary target for the development of depigmenting agents. In this work, in vitro and in silico techniques were employed to identify novel tyrosinase inhibitors from a set of 12 anilino-1,4-naphthoquinone derivatives. Results from the mushroom tyrosinase activity assay indicated that, among the 12 derivatives, three compounds (1, 5, and 10) demonstrated the most significant inhibitory activity against mushroom tyrosinase, surpassing the effectiveness of the kojic acid. Molecular docking revealed that all studied derivatives interacted with copper ions and amino acid residues at the enzyme active site. Molecular dynamics simulations provided insights into the stability of enzyme–inhibitor complexes, in which compounds 1, 5, and particularly 10 displayed greater stability, atomic contacts, and structural compactness than kojic acid. Drug likeness prediction further strengthens the potential of anilino-1,4-naphthoquinones as promising candidates for the development of novel tyrosinase inhibitors for the treatment of hyperpigmentation disorders.

Exploring dihydropyrimidone derivatives as modulators of carbohydrate catabolic enzyme to mitigate diabetes

Diabetes is a prevalent and serious metabolic disorder affecting millions globally, and it poses extensive health risks due to elevated blood glucose levels. One promising approach for managing diabetes is the inhibition of α-glucosidase, an enzyme that plays a crucial role in carbohydrate metabolism. Targeting α-glucosidase can help delay glucose absorption, thus controlling postprandial blood sugar spikes. Dihydropyrimidones, a core structural class present in various biologically active natural compounds, have been recognized for their diverse therapeutic potential, including anti-diabetic properties. In this study, we evaluated a library of previously synthesized 37 Dihydropyrimidone derivatives to assess their potential as α-glucosidase inhibitors. We identified 34 derivatives with significant inhibitory activity, exhibiting IC50 values in the range of 5.30–56.72 µM. Among these, compounds 2, 4–7, 9–11, 13–16, 31, 32, and 33 demonstrated high potency, with IC50 values below 20 µM; the most active compound, 5, achieved an IC50 of 5.30 µM. A detailed kinetic study on compound 5 revealed a competitive inhibition mode with a Ki value of 16.10 ± 0.0075 µM. Additionally, cytotoxicity assays confirmed that compound 5 is non-toxic to BJ cell lines, underscoring its safety for therapeutic use. The computational studies further supported the inhibitory potential by illustrating key interactions and binding affinities between the Dihydropyrimidone derivatives and the α-glucosidase, highlighting these compounds as promising candidates for diabetes management.

Virtual screening and evaluation of bioactive peptides from Haliotis discus hannai as potential HMGCR inhibitors for hyperlipidemia treatment.

Hyperlipidemia remains a major disease threatening global public health. The morbidity and mortality associated with cardiovascular diseases have been increasing. The inhibition of 3-Hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR), a key enzyme in the cholesterol synthesis pathway, can effectively reduce cholesterol levels. In this study, the most suitable protease for preparing HMGCR inhibitory peptides was screened using the evaluation indexes of peptide yield and HMGCR inhibition rate. Peptide sequences with molecular weights <1 kDa were identified, and peptide fragments were docked with HMGCR for virtual screening. The inhibitory effects of these peptides on HMGCR activity were evaluated in vitro using a high-fat Hep-G2 cell model. The screened peptides possessed significant HMGCR inhibitory activity and reduced cholesterol micelle solubility and total cholesterol and triglyceride levels in hyperlipidemic Hep-G2 cells. This study provides novel insights into developing natural drugs for hyperlipidemia; moreover, the results will facilitate the functional application of marine bioactive peptides.

Microbial Community, Fatty Acid Composition, and Health Potential of Horse Oil Fermented with Barley Nuruk

This study investigates the multifunctional potential of horse oil fermented with barley nuruk, a traditional fermentation starter, focusing on its α-glucosidase inhibitory activity and bioactive applicability. Gas chromatography–tandem mass spectrometry (GC-MS/MS) revealed significant changes in fatty acid composition during fermentation, with oleic acid amide and palmitic acid amide remaining stable and stearic acid amide forming prominently by day 10. Molecular docking demonstrated that the amide structures play a key role in α-glucosidase inhibition through essential hydrogen bonding interactions. Next-generation sequencing (NGS) analysis showed a notable reduction in pathogenic bacteria, such as Salmonella enterica, and a dominance of Lactobacillus acidophilus (95.2%) by day 10. The α-glucosidase inhibitory activity increased progressively with fermentation, with the day 10 extract surpassing the synthetic inhibitor acarbose, highlighting its potential for diabetes management. A human skin primary irritation test confirmed the hypoallergenic nature of both hexane-extracted and fermented horse oil products, ensuring their safety for topical applications. In conclusion, fermented horse oil demonstrates significant α-glucosidase inhibitory activity and proven safety, positioning it as a promising natural resource for therapeutic and functional product development. Further studies are needed for clinical validation and commercialization in diabetes management and related applications.

Targeting SARS-CoV-2 main protease: a comprehensive approach using advanced virtual screening, molecular dynamics, and in vitro validation

The COVID-19 pandemic, driven by the SARS-CoV-2 virus, necessitates the development of effective therapeutics. The main protease of the virus, Mpro, is a key target due to its crucial role in viral replication. Our study presents a novel approach combining ligand-based pharmacophore modeling with structure-based advanced virtual screening to identify potential inhibitors of Mpro. We screened around 200 million compounds using this integrated methodology, resulting in a shortlist of promising compounds. These were further scrutinized through molecular dynamics simulations, revealing their interaction dynamics with Mpro. Subsequent in vitro assays using the Mpro enzyme identified two compounds exhibiting significant micromolar inhibitory activity. These findings provide valuable scaffolds for the development of advanced therapeutics targeting Mpro. The comprehensive nature of our approach, spanning computational predictions to experimental validations, offers a robust pathway for rapid and efficient identification of potential drug candidates against COVID-19.

Talarergosteroids A-C: Three Unusual Steroid-Polyketone Conjugates with Antifungal Activity from a Kandelia Obovata Derived Fungus Talaromyces sp.

Three previously undescribed steroid-polyketone conjugates, talarergosteroids A-C (1-3), together with talarergosteroid D (4), which was first identified from a natural source, were isolated from a Kandelia Obovata derived fungus Talaromyces sp. SCNU-F0041. Compounds 1 and 2 bear a complicated 6/6/6/5/6/6 hexacyclic ring system characterized by an oxaspiro[5.5]undecane architecture. Compound 3 possesses a benzofuran moiety substituted at C-3 in ergosterol. The structures of the new compounds were identified by comprehensive spectroscopic analysis, X-ray diffraction, and electronic circular dichroism (ECD) calculation. Talarergosteroid B (2) showed significant inhibitory activity against the agricultural plant pathogen Fusarium oxysporum f. sp. lycopersici (MIC = 0.78 μg/mL), outperforming the positive control carbendazim (MIC = 1.56 μg/mL). Preliminary research disclosed that compound 2 may inhibit the spore germination progress, malform the fungal mycelium, and damage the organelle. These results indicate that compound 2 could be a potential fungicidal lead compound against Fusarium oxysporum f. sp. lycopersici.

Molecular modeling, synthesis and biological evaluation of caffeic acid based Dihydrofolate reductase inhibitors

Dihydrofolate reductase (DHFR) is an enzyme that plays a crucial role in folate metabolism, which is essential for cell growth and division. DHFR has been identified as a molecular target for numerous diseases due to its significance in various biological processes. DHFR inhibitors can disrupt folate metabolism by inhibiting DHFR, leading to the inhibition of cell growth. So, a series of caffeic acid derivatives were designed, synthesized, characterized and evaluated for their in vitro ability to inhibit DHFR, as well as their antimicrobial and anticancer properties. Among all synthesized compounds, compound CE11 exhibited the highest DHFR inhibitory activity, with an IC50 value of 0.048 µM, which is approximately four times more potent than methotrexate. Compound CE11 exhibited similar docking performance to methotrexate, binding to the same site and engaging key residues such as Glh30, Phe31, Phe34, and Ser59. It also fit snugly in the hydrophobic pocket of modeled protein. Moreover, substantial hydrophobic interactions were noted between the ligand and the hydrophobic amino acid residues of DHFR. This effectively secured the derivative within the restricted substrate cavity. Furthermore, compound CE11 demonstrated a significant anticancer activity against MCF-7 breast cancer cell line, with an IC50 value of 5.37 ± 0.16 µM. Compounds CE3 and CE15 displayed better antibacterial activity compared to trimethoprim and comparable to ampicillin against the gram-positive bacteria S. aureus. Moreover, compounds CE3 and CE15 have shown better antibacterial activity than standard trimethoprim, ampicillin and tetracycline against the gram-negative bacteria, particularly P. aeruginosa and E. coli. Molecular docking analysis of CE3 revealed that it firmly entrapped into the active site of enzyme through hydrophobic interaction with hydrophobic residues. Additionally, it forms hydrogen bonds with important amino acid residues Ala7, Asn18, and Thr121 with excellent docking score and binding energy (-9.9, -71.77 kcal/mol). These interactions might be contributed to the significant DHFR inhibition and antimicrobial activity. The generated model holds potential value in facilitating the development of a novel category of DHFR inhibitors as anticancer and antimicrobial agents.

Phytochemical Characterization of &lt;i&gt;Ochna integerrima &lt;/i&gt;roots and their &lt;i&gt;In&lt;/i&gt; &lt;i&gt;Vitro&lt;/i&gt; Anti-Tyrosinase Property

This research aimed to evaluate the effects of ethyl acetate (EtOAc), dichloromethane (DCM), and butanol (n-BuOH) extracts from the roots of Ochna integerrima Merr on their in vitro anti-tyrosinase enzyme activity. The phytochemical composition of these extracts was analyzed using GC-MS/MS. The EtOAc extract was particularly rich in phenols (34.38%), followed by fatty acids and derivatives (18.09%), flavonoids and chalcones (16.94%), and steroids (14.20%). Six secondary metabolites were also isolated from the active fraction (EtOAc extract) using column chromatography. Their structures were elucidated through spectroscopic techniques, primarily 1D and 2D NMR, and cross-referenced with existing literature. The findings revealed that the EtOAc extract exhibited the most significant inhibitory activity against the enzyme tyrosinase, with an IC50 value of 0.106 mg/mL. While the DCM and n-BuOH extracts showed inhibitory effects at 0.1 mg/mL concentrations, with inhibition rates of 6.34% and 26.14%, respectively. These results suggest that the root extracts of O.integerrima have potential anti-tyrosinase properties that could be beneficial in the cosmetics industry. Further investigation is required to identify and isolate additional bioactive compounds of interest.

Inhibition of sulfated glycans on the binding of dengue virus envelope protein to heparin.

Dengue viruses (DENV) are transmitted to humans through mosquito bites and infect millions globally. DENV uses heparan sulfate (HS) for attachment and cell entry by binding the envelope protein to highly sulfated HS on target cells. Therefore, inhibiting the binding between DENV and HS could be a promising strategy for preventing DENV infection. In the current study, the interactions between DENV envelope protein (from Type 2 DENV) and heparin (a surrogate for HS) were analyzed using competition solution SPR. Results demonstrate that heparin binds to DENV envelope protein with high affinity (KD = 8.83 nM). Competitive Solution SPR assays using surface-immobilized heparin and a series of naturally-sourced and semi-synthetic sulfated glycans demonstrated significant inhibitory activity against the binding of DENV envelope proteins to heparin. This study of molecular interactions could provide insights into the development of therapeutics for DENV infection.

Targeting Breast Cancer: Novel Dihydropyrimidinones As Potent Eg5 Inhibitors

Introduction: Breast cancer remains a formidable health concern for women, necessitating the development of potent anticancer agents with improved safety profiles. Dihydropyrimidinones (DHPM), pyrazole, and benzofuran scaffolds have emerged as promising targets due to their diverse pharmacological profiles. In this study, we employed a scaffold hopping approach to design a novel DHPM-Pyrazole-Benzofuran core. A series of compounds (3a–3j) were synthesized using the Biginelli protocol, and their characterization was performed using various techniques such as FTIR, 1H NMR, and Mass spectroscopy. Methods: Molecular docking studies against kinesin spindle protein Eg5 (1Q0B) performed to find superior binding interactions compared to the prototype Eg5 inhibitor Monastrol. Anti breast cancer potential of these compounds was screened against the breast adrenocarcinoma MCF-7 cell line using an SRB assay. Results: Compound 3j showed good growth inhibitory activity (GI50=24.08μM) compared to Monastrol (GI50=32μM) employed as a positive control. Moreover, Compound 3j exhibited strong interactions with amino acids GLU-116 and ARG-119 with Eg5 protein 1Q0B. Conclusion: Compound 3j fits well at the allosteric site of Eg5 protein 1QOB. Compound 3j emerged as the most cytotoxic, displaying significant and impressive growth inhibitory activity (GI50=24.08μM).

Cheminformatics-based design and biomedical applications of a new Hydroxyphenylcalix[4] resorcinarene as anti-cancer agent

The distinct conformational characteristics, functionality, affordability, low toxicity, and usefulness make calixarene-based compounds a promising treatment option for cancer. The aim of the present study is to synthesize a new calixarene-based compound and assess of its anticancer potential on some human cancer cells. The synthesized C-4-Hydroxyphenylcalix[4] resorcinarene (HPCR) was characterized by several spectroscopic techniques such as 1HNMR, 13CNMR, and X-ray crystallographic analysis to confirm its purity and identity. IC50 values were identified for cancer cell lines (U-87, MCF-7, A549) and human dermal fibroblasts cell line (HDF) after treatment with HPCR and the standard drug Cisplatin. A significant selective growth inhibitory activity against U-87 and A549 cell lines was obtained at an HPCR concentration of 100 μM. The MOE docking module (version 2015) was utilized to assess the extent of inhibition for HPCR compound against four cancer-related proteins (3RJ3, 7AXD, 6DUK, and 1CGL).

Two New Diterpenoids Formed by Transannular Diels-Alder Cycloaddition from the Soft Coral Sarcophyton tortuosum, and Their Antibacterial and PPAR-β Agonist Activities.

Two new cembrane-derived tricyclic diterpenes belonging to the sarcophytin family, namely 4a-hydroxy-chatancin (1) and sarcotoroid (2), together with two known related ones (3 and 4), were isolated from the soft coral Sarcophyton tortuosum collected off Ximao Island in the South China Sea. The structures of the new compounds were elucidated by extensive spectroscopic analysis, a quantum mechanical nuclear magnetic resonance (QM-NMR) method, a time-dependent density functional theory electronic circular dichroism (TDDFT-ECD) calculation, X-ray diffraction analysis, and comparison with the reported data in the literature. A plausible biosynthetic pathway of compounds 1-4 was proposed, involving undergoing a transannular Diels-Alder cycloaddition. In the bioassay, the new compound 1 displayed significant inhibitory activities against the fish pathogens Streptococcus parauberis KSP28, oxytetracycline-resistant Streptococcus parauberis SPOF3K, and Photobacterium damselae FP2244, with MIC values of 9.1, 9.1, and 18.2 μg/mL, respectively. Furthermore, by conducting a luciferase reporter assay on rat liver Ac2F cells, compounds 1, 3, and 4 were evaluated for peroxisome proliferator-activated receptor (PPAR) transcriptional activity, and compound 3 showed selective PPAR-β agonist activity at a concentration of 10 μΜ.

Green synthesis, characterization, and in vitro and in vivo biological screening of iron oxide nanoparticles (Fe3O4) generated with hydroalcoholic extract of aerial parts of Euphorbia milii

Abstract In this work, iron oxide nanoparticles (IONPs) were synthesized using green methods. The structural morphological and optical properties of nanoparticles (NPs) were investigated by scanning electron microscopy (SEM), X-ray diffraction (XRD), ultraviolet–visible spectroscopy, and Fourier transform infrared spectroscopy. Based on the SEM analysis, spherical NPs with a size distribution in the range of 50–70 nm were simulated with slight variations in shapes, and the corresponding XRD was calculated. The calculated XRD patterns were then averaged. Well-defined crystalline structure of a single-phase spinel structure and a spherical shape of IONPs were observed. The in vitro and in vivo biological activities of IONPs synthesized with the hydroalcoholic extract of Euphorbia milii’s aerial parts were studied. The antibacterial effects were evaluated against Staphylococcus aureus, and the enzyme inhibitory effects of the IONPs and E. milii extract on various enzymes were assessed. The IONPs demonstrated significant inhibitory activity against urease (89.09% inhibition), α-glucosidase (72.87% inhibition), carbonic anhydrase II (87.09% inhibition), and xanthine oxidase (85.09% inhibition). The E. milii extract also exhibited considerable inhibition of these enzymes. The IC50 values for urease, α-glucosidase, carbonic anhydrase II, and xanthine oxidase inhibition by IONPs were 26.09, 59.09, 0.18, and 7.71 µg·mL−1, respectively. The anticancer activity of the IONPs and crude extract was also evaluated. The minimum IC50 values were recorded against MDR 2780AD, i.e., 0.85 (extract) and 0.54 (IONPs). Both of the tested samples were found to be significant (p &lt; 0.001) analgesic and anti-inflammatory. In contrast, the IONPs were found sedative at all tested doses, and the extract showed a significant (p &lt; 0.01) sedative effect at higher doses only.

Molecular modeling studies, in vitro antioxidant and antimicrobial assay and BSA affinity of novel benzyl-amine derived scaffolds as CYP51B inhibitors.

New scaffolds derived from benzylamine were prepared, characterized, and tested for their antimicrobial, antioxidant activities and binding interactions with BSA. Structure-activity relationship analysis revealed that compounds incorporating both benzylamine and quinoline or pyridine moieties (specifically 3a and 3d) demonstrated potent antifungal activity, surpassing that of the standard drug Ketoconazole against Penicillium italicum. Molecular docking studies confirmed significant inhibitory activity against the CYP51B enzyme-an essential component of fungal cell walls. In addition, compounds 3h, 3d and 3b displayed promising DPPH radical scavenging activity, indicating its strong potential as an antioxidant source. Thermodynamic parameters of standard antiradical mechanisms confirmed antiradical capacity expressed via formal hydrogen atom transfer (FHT). The results of spectrofluorometric assays and molecular docking studies on the affinity of the tested compounds for the BSA enzyme confirmed that all compounds show significant binding affinity for active site III, with compound 3d demonstrating the highest binding affinity. Key pharmacokinetic parameters were assessed using ADMET analysis, ensuring the viability of these compounds for potential therapeutic applications.