Exploring the multifaceted bioactivities of Lavandula pinnata L. essential oil: promising pharmacological activities.

Introduction: This study investigates the biological activities of Lavandula pinnata essential oil (LPEO), an endemic lavender species from the Canary Islands, traditionally used in treating various ailments. Methods: LPEO was extracted by hydrodistillation and analyzed using GC-MS. Antioxidant activity was assessed by DPPH radical scavenging and total antioxidant capacity assays. Antimicrobial activity was evaluated by disc diffusion, MIC, MBC, and MFC determination against bacterial (Staphylococcus aureus, Micrococcus luteus, Escherichia coli, Pseudomonas aeruginosa) and fungal (Candida glabrata, Rhodotorula glutinis, Aspergillus niger, Penicillium digitatum) strains. Antidiabetic and anti-gout potential were investigated through α-amylase, α-glucosidase, and xanthine oxidase inhibition assays. Antityrosinase activity was determined using a modified dopachrome method. Cytotoxicity was assessed by MTT assay against breast (MCF-7, MDA-MB-468), liver (HepG2), colon (HCT-15) cancer cells, and normal cells (PBMCs). Results and discussion: LPEO exhibits potent antiradical activity (IC50 = 148.33 ± 2.48 µg/mL) and significant antioxidant capacity (TAC = 171.56 ± 2.34 µg AA/mg of EO). It demonstrates notable antibacterial activity against four strains (Staphylococcus aureus, Micrococcus luteus, Escherichia coli, and Pseudomonas aeruginosa) with inhibition zones ranging from 18.70 ± 0.30 mm to 29.20 ± 0.30 mm, along with relatively low MIC and MBC values. LPEO displays significant antifungal activity against four strains (Candida glabrata, Rhodotorula glutinis, Aspergillus niger, and Penicillium digitatum) with a fungicidal effect at 1 mg/mL, surpassing the positive control (cycloheximide), and MIC and MFC values indicating a fungicidal effect. It exhibits substantial inhibition of xanthine oxidase enzyme (IC50 = 26.48 ± 0.90 µg/mL), comparable to allopurinol, and marked inhibitory effects on α-amylase (IC50 = 31.56 ± 0.46 µg/mL) and α-glucosidase (IC50 = 58.47 ± 2.35 µg/mL) enzymes.The enzyme tyrosinase is inhibited by LPEO (IC50 = 29.11 ± 0.08 mg/mL). LPEO displays moderate cytotoxic activity against breast, liver, and colon cancer cells, with low toxicity towards normal cells (PBMC). LPEO exhibits greater selectivity than cisplatin for breast (MCF-7) and colon (HCT-15) cancer cells but lower selectivity for liver (HepG2) and metastatic breast (MDA-MB-468) cancer cells. These findings suggest the potential of LPEO as an antioxidant, antimicrobial, anti-gout, antidiabetic, and anticancer agent.

Predictive modeling for breast cancer classification in the context of Bangladeshi patients by use of machine learning approach with explainable AI.

Breast cancer has rapidly increased in prevalence in recent years, making it one of the leading causes of mortality worldwide. Among all cancers, it is by far the most common. Diagnosing this illness manually requires significant time and expertise. Since detecting breast cancer is a time-consuming process, preventing its further spread can be aided by creating machine-based forecasts. Machine learning and Explainable AI are crucial in classification as they not only provide accurate predictions but also offer insights into how the model arrives at its decisions, aiding in the understanding and trustworthiness of the classification results. In this study, we evaluate and compare the classification accuracy, precision, recall, and F1 scores of five different machine learning methods using a primary dataset (500 patients from Dhaka Medical College Hospital). Five different supervised machine learning techniques, including decision tree, random forest, logistic regression, naive bayes, and XGBoost, have been used to achieve optimal results on our dataset. Additionally, this study applied SHAP analysis to the XGBoost model to interpret the model's predictions and understand the impact of each feature on the model's output. We compared the accuracy with which several algorithms classified the data, as well as contrasted with other literature in this field. After final evaluation, this study found that XGBoost achieved the best model accuracy, which is 97%.

Anticancer, antioxidant, and antibacterial activity of chemically fingerprinted extract from Cyclamen persicum Mill.

In the last few decades, researchers have thoroughly studied the use of plants in Palestine, one of them is Cyclamen persicum Mill. (C. persicum). Cyclamen persicum has been historically cultivated since the 1700s due to its tuber. The tuber is known to stimulate the nasal receptors, thus triggering the sensory neurons. Cyclamen persicum has anti-inflammatory effects, reduces cholesterol levels, treats diabetes, and inhibits tumor growth. In this respect, in-vitro examination of antibacterial and anticancer activities and antioxidative potency of C. persicum ethanolic extract were evaluated. The antioxidative potency of the extracted plant material was determined spectrophotometrically using the DPPH free radical scavenging method and the HPLC-PDA method to evaluate its total phenolic content (TPC) and total flavonoid content (TFC). The experimental results revealed weak antibacterial activity of C. persicum extract against both gram negative (E. coli) and gram positive (Streptococcus aureus and S. aureus) bacterial strains, with the zones of inhibition found to be less than 8 mm. On the other hand, powerful activity against MCF7 breast cancer as well as HT29 colon cancer cell lines was obtained. The findings also revealed potent inhibition of free radicals and the presence of maximal levels of natural products such as phenolic compounds and flavonoids, which supportits biological activities and powerful ability to scavenge free radicals. HPLC results showed the presence of numerous flavonoid and phenolic compounds such as rutin, chlorogenic acid, kaempferol, trans-cinnamic acid, quercetin, sinapic acid, and p-coumaric acid.

Chemical composition and potential antioxidant, anti-inflammatory, and analgesic efficacy of Cistus albidus L.

This study aims to assess the chemical composition of the aqueous extract of Cistus albidus L. leaves, as well as the potential of aqueous and hydroethanol extracts of the leaves and seeds as analgesic, anti--inflammatory, and antioxidant agents. The contents of phenolics and inorganic constituents were determined in C. albidus seeds and leaves; antioxidant capacity was assessed by 3 complementary and diverse tests. The carrageenan-induced paw edema technique was used to investigate the anti-inflammatory effect in vivo, and albumin denaturation to evaluate the anti-inflammatory effect in vitro. The acetic acid-induced contortion test, the tail-flick test, and the plantar test were used to assess the analgesic effi cacy in vivo. Chemical analysis was performed by UPLC-MS/MS to quantify several phenolic compounds including catechin (1,627.6 mg kg-1), quercitrin (1,235.8 mg kg-1) and gallic acid (628. 2 mg kg-1). The ICP analysis revealed that potassium and calcium were the main inorganic components in the seeds and leaves of C. albidus. The hydroethanolic extract of the leaves showed the highest content of polyphenols/flavonoids, whereas the highest value of proantho cyanidins was detected in the aqueous extract of the seeds. All extracts showed potent antioxidant activity related to different phenolic compounds (quercetin, gallic acid, astragalin, catechin, and rutin). The aqueous extract of the leaves strongly inhibited paw edema (76.1 %) after 6 h of treatment and showed maximal inhibition of protein denaturation (191.0 µg mL-1 for 50 % inhibition) and analgesic activity in different nociceptive models. The presented data reveal that C. albidus extracts potentially show antioxidant, anti-inflammatory, and analgesic activities that could confirm the traditional use of this plant.

Chemical profiling of volatile compounds of the essential oil of grey-leaved rockrose (Cistus albidus L.) and its antioxidant, anti-inflammatory, antibacterial, antifungal, and anticancer activity in vitro and in silico.

Cistus albidus: L., also known as Grey-leaved rockrose and locally addressed as stab or tûzzâla lbîda, is a plant species with a well-established reputation for its health-promoting properties and traditional use for the treatment of various diseases. This research delves into exploring the essential oil extracted from the aerial components of Cistus albidus (referred to as CAEO), aiming to comprehend its properties concerning antioxidation, anti-inflammation, antimicrobial efficacy, and cytotoxicity. Firstly, a comprehensive analysis of CAEO's chemical composition was performed through Gas Chromatography-Mass Spectrometry (GC-MS). Subsequently, four complementary assays were conducted to assess its antioxidant potential, including DPPH scavenging, ß-carotene bleaching, ABTS scavenging, and total antioxidant capacity assays. The investigation delved into the anti-inflammatory properties via the 5-lipoxygenase assay and the antimicrobial effects of CAEO against various bacterial and fungal strains. Additionally, the research investigated the cytotoxic effects of CAEO on two human breast cancer subtypes, namely, MCF-7 and MDA-MB-231. Chemical analysis revealed camphene as the major compound, comprising 39.21% of the composition, followed by α-pinene (19.01%), bornyl acetate (18.32%), tricyclene (6.86%), and melonal (5.44%). Notably, CAEO exhibited robust antioxidant activity, as demonstrated by the low IC50 values in DPPH (153.92 ± 4.30 µg/mL) and ß-carotene (95.25 ± 3.75 µg/mL) assays, indicating its ability to counteract oxidative damage. The ABTS assay and the total antioxidant capacity assay also confirmed the potent antioxidant potential with IC50 values of 120.51 ± 3.33 TE µmol/mL and 458.25 ± 3.67 µg AAE/mg, respectively. In terms of anti-inflammatory activity, CAEO displayed a substantial lipoxygenase inhibition at 0.5 mg/mL. Its antimicrobial properties were broad-spectrum, although some resistance was observed in the case of Escherichia coli and Staphylococcus aureus. CAEO exhibited significant dose-dependent inhibitory effects on tumor cell lines in vitro. Additionally, computational analyses were carried out to appraise the physicochemical characteristics, drug-likeness, and pharmacokinetic properties of CAEO's constituent molecules, while the toxicity was assessed using the Protox II web server.

Chemical Profiling and Antioxidant, Antimicrobial, and Hemolytic Properties of Euphorbia calyptrata (l.) Essential oils: in Vitro and in Silico Analysis.

In this work, we sought to validate the use of Euphorbia calyptrata (L.), a Saharan and Mediterranean medicinal plant, in traditional pharmacopeia. GC-MS/MS identified volatile compounds of potential therapeutic interest. Antioxidant tests were performed using ß-carotene decolorization, DPPH radical scavenging, FRAP, beta-carotene bleaching, and TAC. The antimicrobial activity was evaluated on solid and liquid media for bacterial and fungal strains to determine the zone of inhibition and the minimum growth concentration (MIC) of the microbes tested. The hemolytic activity of these essential oils was assessed on red blood cells isolated from rat blood. Phytochemical characterization of the terpenic compounds by GC-MS/MS revealed 31 compounds, with alpha-Pinene dominating (35.96 %). The antioxidant power of the essential oils tested revealed an IC50 of 67.28 µg/mL (DPPH), EC50 of 80.25.08±1.42 µg/mL (FRAP), 94.83±2.11 µg/mL (beta carotene) and 985.07±0.70 µg/mL (TAC). Evaluating solid media's antibacterial and antifungal properties revealed a zone of inhibition between 10.28 mm and 25.80 mm and 31.48 and 34.21 mm, respectively. On liquid media, the MIC ranged from 10.27 µg/mL to 24.91 µg/mL for bacterial strains and from 9.32 µg/mL to 19.08 µg/mL for fungal strains. In molecular docking analysis, the compounds naphthalene, shogunal, and manol oxide showed the greatest activity against NADPH oxidase, with Glide G scores of -5.294, -5.218 and -5.161 kcal/mol, respectively. For antibacterial activity against E. coli beta-ketoacyl-[acyl carrier protein] synthase, the most potent molecules were cis-Calamenene, alpha.-Muurolene and Terpineol, with Glide G-scores of -6.804, -6.424 and -6.313 kcal/mol, respectively. Hemolytic activity revealed a final inhibition of 9.42±0.33 % for a 100 µg/mL concentration. The essential oils tested have good antioxidant, antimicrobial, and hemolytic properties thanks to their rich phytochemical composition, and molecular docking analysis confirmed their biological potency.

Synthesis of Silver Nanoparticles Using Camellia sinensis Leaf Extract: Promising Particles for the Treatment of Cancer and Diabetes.

Both diabetes and cancer pose significant threats to public health. To overcome these challenges, nanobiotechnology offers innovative solutions for the treatment of these diseases. However, the synthesis of nanoparticles can be complex, costly and environmentally toxic. Therefore, in this study, we successfully synthesized Camellia sinensis silver nanoparticles (CS-AgNPs) biologically from methanolic leaf extract of C. sinensis and as confirmed by the visual appearance which exhibited strong absorption at 456 nm in UV-visible spectroscopy. The fourier transform infrared spectroscopy (FTIR) analysis revealed that phytochemicals of C. sinensis were coated with AgNPs. Scanning electron microscopy (SEM) analysis showed the spherical shape of CS-AgNPs, with a size of 15.954 nm, while X-ray diffraction spectrometry (XRD) analysis detected a size of 20.32 nm. Thermogravimetric analysis (TGA) indicated the thermal stability of CS-AgNPs. The synthesized CS-AgNPs significantly inhibited the ehrlich ascites carcinoma (EAC) cell growth with 53.42±1.101 %. The EAC cell line induced mice exhibited increased level of the serum aspartate aminotransferase (AST), alanine transaminase (ALT), and alkaline phosphatase (ALP), however this elevated serum parameter significantly reduced and controlled by the treatment with CS-AgNPs. Moreover, in a streptozotocin-induced diabetic mice model, CS-AgNPs greatly reduced blood glucose, total cholesterol, triglyceride, low-density lipoprotein (LDL) and creatinine levels. These findings highlight that the synthesized CS-AgNPs have significant anticancer and antidiabetic activities that could be used as promising particles for the treatment of these major diseases. However, pre-clinical and clinical trial should be addressed before use this particles as therapeutics agents.

A discovery of potent kaempferol derivatives as multi-target medicines against diabetes as well as bacterial infections: an in silico approach.

Flavonoids demonstrate beneficial effects on human health because flavonoids contain important biological properties. Kaempferol is a flavonol, type of flavonoid found in eatable plants and in plants usually employed in ancient drugs (Moringa oleifera, Tilia spp., fern genus spp. and gingko etc.). Some medicinal studies have shown that the use of foods full of kaempferol decreases the risk of many (cancer, vascular) diseases. All the data of 50 kaempferol derivatives were collected from PubChem database. Through Schrödinger software, 3D-QSAR study was performed for 50 compounds by using method of field base. Conformer of kaempferol derivatives was docked against anti-diabetic, anti-microbial co-crystal structures and protein. To monitor the best anti-diabetic and antibacterial agent, particular kaempferol derivatives were downloaded from PubChem database. Virtual screening by molecular docking provided four lead compounds with four different proteins. These hit compounds were found to be potent inhibitor for diabetic enzymes alpha-amylase and DPP IV and had the potential to suppress DNA gyrase and dihydrofolate reductase synthesis. Molecular dynamic simulation of docked complexes evaluates the value of root mean square fluctuation by iMOD server. Kaempferol 3-O-alpha-L-(2, 3-di-Z-p-coumaroyl) rhamnoside (42) compound used as anti-diabetic and kaempferol 3-O-gentiobioside (3) as antibacterial with good results can be used for drug discovery.Communicated by Ramaswamy H. Sarma.

Phytochemical Analysis, Antioxidant, Analgesic, Anti-Inflammatory, Hemagglutinin and Hemolytic Activities of Chemically Characterized Extracts from Origanum grosii (L.) and Thymus pallidus (L.).

Origanum grosii (L.) and Thymus pallidus (L.) are medicinal plants recognized for their uses in traditional medicine. In this context, the aim of this article is to highlight the results of a phytochemical analysis (HPLC), with particular emphasis on the antioxidant (DPPH, TAC, and FRAP), analgesic, anti-inflammatory, haemagglutinin-test-related, and hemolytic activities of the total extracts of these plants. Phytochemical analysis via HPLC revealed that licoflavone C (30%) is the main compound in Origanum grosii, while hesperidin (43%) is found in T. pallidus. Evaluation of the antioxidant capacity of Origanum grosii and Thymus pallidus using the DPPH, TAC, and FRAP methods revealed an IC50 of the order of 0.085 mg/mL and 0.146 mg/mL, an EC50 of the order of 0.167 mg/mL and 0.185 mg/mL, and a total antioxidant capacity of between 750 mg EQ/g and 900 mg EQ/g, respectively. Analgesic evaluations revealed writhes inhibition of the order of 97.83% for O. grosii and 90% for T. pallidus. In addition, both plant extracts showed limited hemolytic activity, not exceeding 30% at a concentration of 100 mg/mL. Evaluation of the anti-inflammatory potential showed edema inhibition of the order of 94% (800 mg/kg) for O. grosii and 86% (800 mg/kg) for T. pallidus. These results highlight the potential applications of these extracts in pharmacological research.

Immunoinformatics approaches in developing a novel multi-epitope chimeric vaccine protective against Saprolegnia parasitica.

Saprolegnia parasitica is responsible for devastating infections in fish and poses a tremendous threat to the global aquaculture industry. Presently, no safe and effective control measures are available, on the contrary, use of banned toxic compounds against the pathogen is affecting humans via biomagnification routes. This pioneering study aims to design an effective multi-epitope multi-target vaccine candidate against S. parasitica by targeting key proteins involved in the infection process. The proteins were analyzed and linear B-cell epitopes, MHC class I, and class II epitopes were predicted. Subsequently, highly antigenic epitopes were selected and fused to a highly immunogenic adjuvant, 50S ribosomal protein L7/L12, to design a multi-epitope chimeric vaccine construct. The structure of the vaccine was generated and validated for its stereochemical quality, physicochemical properties, antigenicity, allergenicity, and virulence traits. Molecular docking analyses demonstrated strong binding interactions between the vaccine and piscine immune receptors (TLR5, MHC I, MHC II). Molecular dynamics simulations and binding energy calculations of the complexes, further, reflected the stability and favorable interactions of the vaccine and predicted its cytosolic stability. Immune simulations predicted robust and consistent kinetics of the immune response elicited by the vaccine. The study posits the vaccine as a promising solution to combat saprolegniasis in the aquaculture industry.

Effect of glyphosate on the growth and survival of rhizobia isolated from root nodules of grass pea (Lathyrus sativus L.).

Grass pea (L. sativus L.) is a widely cultivated crop worldwide, forming a symbiotic relationship with nitrogen-fixing rhizobia. Glyphosate is commonly used by farmers for weed control during agricultural processes. However, the application of this chemical herbicide negatively impacts soil fertility by affecting the nitrogen-fixing rhizobia. This study aimed to assess the effects of glyphosate on rhizobia isolated from healthy and robust Grass pea plants. Specifically, Grass pea plants exhibiting vigorous growth and a healthy appearance were intentionally selected to isolate rhizobia from their root nodules. The isolated rhizobia were then characterized based on their morphological features, biochemical properties, and resistance to abiotic traits. Rhizobial isolates from grass peas exhibited Gram-negative, rod-shaped morphology, milky colony color, and variable colony sizes. Additionally, the majority displayed smooth colony surfaces on yeast extract mannitol agar medium. Based on morphological and biochemical characteristics, the isolates could be grouped under the genus Rhizobium. Optimum growth conditions for these isolates were observed at temperatures between 28 and 38 °C, pH levels ranging from 5 to 8, and salt (NaCl) concentrations of 0.5% and 1%. At a concentration of 20 mL L-1, glyphosate inhibited 5.52-47% of the Rhizobium population. The inhibition percentage increased to 17.1-53.38% at a concentration of 40 mL L-1. However, when exposed to a higher concentration (60 mL/L) of glyphosate, 87% of the isolates were inhibited. The number of colonies after glyphosate exposure was significantly dependent on concentration, and there were notable differences between treatments with varying glyphosate concentrations (p < 0.05). Glyphosate negatively impacted the survival of grass pea rhizobia, leading to a reduction in the Rhizobium population (CFU). However, the effect varied between Rhizobium isolated from grass pea root nodules.

Mechanistic Evaluation of Antiarthritic Effects of Citronellol in CFA-Induced Arthritic Rats.

Rheumatoid arthritis (RA) is an autoimmune disease characterized by systemic inflammation, joint tissue damage, pain, and synovitis. It leads to deformity of joints, disability, and even premature death. Markers of inflammation are highly expressed in synovium fluid and serum of arthritic patients and play an important role in the pathophysiology of RA. These transcription factors promote the fabrication of type I interferons and inflammatory cytokines. In RA, degradation of synovial cartilage and bone results from stimulation of proinflammatory cytokines. Citronellol (Ct), a monoterpene alcohol, is found in citrus fruits and essential oils of many aromatic plants. It possesses numerous pharmacological properties such as antioxidant activity and potential antinociceptive and anti-inflammatory effects. Keeping in view the significant anti-inflammatory role of Ct, a trial of 28 days was conducted. Ct was administered orally at three different doses (25, 50, and 100) mg/kg in Freund's adjuvant-induced arthritic rats, and the results were compared with piroxicam, chosen as the standard drug. The antiarthritic activity of the compound was evaluated through measurements of arthritic scoring and plethysmometry before and after treatment. The blood biochemical and hematological parameters and histopathological analyses were performed. Additionally, qPCR was conducted to analyze the mRNA expression levels of TNF-α, IL-1ß, NF-κB, MMP3, IL-6, and IL-4 in the blood. ELISA was performed to evaluate the levels of PGE2. The results demonstrated that Ct showed significant results at all doses, but the highest dose proved to be most significant in terms of decreasing arthritic scoring and paw edema, indicating the antiarthritic potential of Ct. Furthermore, the compound was found to downregulate all the proinflammatory cytokines (TNF-α, IL-1ß, NF-κB, MMP3, and IL-6) and upregulate the anti-inflammatory cytokine (IL-4). The levels of PGE2 were also reduced which further supported the antiarthritic effects of Ct and validated it as a potential antiarthritic candidate.

Immunoinformatics and reverse vaccinology approach in designing a novel highly immunogenic multivalent peptide-based vaccine against the human monkeypox virus.

Background: Monkeypox is a highly infectious zoonotic disease, often resulting in complications ranging from respiratory illnesses to vision loss. The escalating global incidence of its cases demands prompt attention, as the absence of a proven post-exposure treatment underscores the criticality of developing an effective vaccine. Methods: Interactions of the viral proteins with TLR2 and TLR4 were investigated to assess their immunogenic potentials. Highly immunogenic proteins were selected and subjected to epitope mapping for identifying B-cell and MHC class I and II epitopes. Epitopes with high antigenicity were chosen, considering global population coverage. A multi-target, multi-epitope vaccine peptide was designed, incorporating a beta-defensin 2 adjuvant, B-cell epitopes, and MHC class I and II epitopes. Results: The coordinate structure of the engineered vaccine was modeled and validated. In addition, its physicochemical properties, antigenicity, allergenicity, and virulence traits were evaluated. Molecular docking studies indicated strong interactions between the vaccine peptide and the TLR2 receptor. Furthermore, molecular dynamics simulations and immune simulation studies reflected its potent cytosolic stability and robust immune response dynamics induced by the vaccine. Conclusion: This study explored an innovative structure-guided approach in the use of immunoinformatics and reverse vaccinology in pursuit of a novel multi-epitope vaccine against the highly immunogenic monkeypox viral proteins. The simulation studies indicated the engineered vaccine candidate to be promising in providing prophylaxis to the monkeypox virus; nevertheless, further in vitro and in vivo investigations are required to prove its efficacy.

Novel computational and drug design strategies for the inhibition of human T-cell leukemia virus 1-associated lymphoma by Astilbin derivatives.

Human T-cell leukemia virus 1 (HTLV-1) associated lymphoma is a devastating malignancy triggered by HTLV-1 infections. We employeda comprehensive drug design and computational strategy in this work to explore the inhibitory activitiesof Astilbin derivatives against HTLV-1-associated lymphoma. We evaluated the stability, binding affinities, and various computational analysis of Astilbin derivatives against target proteins, such as HTLV-1 main protease and HTLV-1 capsid protein. The root mean square deviation (RMSD), root mean square fluctuation, radius of gyration, hydrogen bond analysis, principal component analysis (PCA) and dynamic cross-correlation matrix (DCCM) were applied to characterize these protein-ligand interactions further. Ligand-03 and ligand-04 exhibited notable binding affinity to HTLV-1 capsid protein, while ligand-05 displayed high binding affinity to HTLV-1 protease. MD simulation analysis revealed that ligand-03, bound to HTLV-1 capsid protein, demonstrated enhanced stability with lower RMSD values and fewer conformational changes, suggesting a promising binding orientation. Ligand-04, despite stable binding, exhibited increased structural deviations, making it less suitable. Ligand-05 demonstrated stable binding to HTLV-1 protease throughout the simulation period at 100 nanoseconds. Hydrogen bond analysis indicated that ligand-05 formed persistent hydrogen bonds with significantresidues, contributing to its stability. PCA highlighted ligand-03's more remarkable conformational changes, while DCCM showed ligand-05's distinct dynamics, indicating its different behavior in the complex. Furthermore, binding free energy calculations supported the favorable interactions of ligand-03 and ligand-04 with HTLV-1 capsid protein, while ligand-05 showed weaker interactions with HTLV-1 protease. Molecular electrostatic potential and frontier molecular orbital analyses provided insights into these compounds' charge distribution and stability. In conclusion, this research found Astilbin derivatives as potential inhibitors of HTLV-1-associated lymphoma. Future attempts at drug development will benefit from the steady interaction landscape provided by Ligand-03, Ligand-04 and Ligand-05, which showed the most attractive binding profile with the target protein. These results open up new opportunities for innovative drug development, and more experimental testing should be done between Astilbin derivatives and HTLV-1-associated lymphoma.Communicated by Ramaswamy H. Sarma.

Antioxidant, Antimicrobial, and Insecticidal Properties of Chemically Characterized Essential Oils Extracted from Mentha longifolia: In Vitro and In Silico Analysis.

The present study aimed to explore the phytochemical profile, and evaluate the antioxidant, antimicrobial, and insecticidal properties, of Moroccan Mentha longifolia L. essential oil (ML-EO) using in vitro and in silico assays. Noteworthily, as chromatography (GC-MS/MS) revealed that ML-EO is majorly composed of piperitenone oxide (53.43%), caryophyllene (20.02%), and (-) germacrene D (16.53%). It possesses excellent antioxidant activity with an IC50 of 1.49 ± 0.00 for DPPH and 0.051 ± 0.06 µg/mL for ABTS. Moreover, the RP and TAC activities were 0.80 ± 0.01 µg/mL and 315.532 ± 0.00 mg EAA/g, respectively. ML-EO exhibited a potent antimicrobial effect, specifically against Pseudomonas aeruginosa. It also exhibited strong antifungal ability, especially against Candida albicans. Regarding insecticidal activity, for ML-EO, a dose of 20 µL/mL produced a complete reduction in fecundity, fertility, and emergence of adult C. maculatus with mortality rates reaching 100%. In silico results showed that the antioxidant activity is mostly attributed to α-Cadinol, the antibacterial efficiency is attributed to piperitenone oxide, and antifungal capacity is related to cis-Muurola-4(15),5-diene and piperitenone oxide. Accordingly, ML-EO has high potential to be used as an alternative for preserving food and stored grain and protecting them against microbes and insect pests in the food and pharmaceutical sectors.

Exploring the Bioactive Compounds in Some Apple Vinegar Samples and Their Biological Activities.

Apple vinegar is highly recommended for nutrition due to its health benefits and bioactive components. However, the apple cultivar greatly influences the quality of the vinegar. In this research, our focus was on examining the impact of four different apple cultivars on the physicochemical attributes, chemical composition, as well as biological properties-including antidepressant and anti-inflammatory activities-of vinegar. Interestingly, the physicochemical properties of vinegar and the contents of acetic acid and polyphenols depend on the apple cultivars. HPLC chromatographic analysis showed that citric acid (820.62-193.63 mg/100 g) and gallic acid (285.70-54.40 µg/g) were mostly abundant in the vinegar samples. The in vivo results showed that administration of Golden Delicious apple vinegar (10 mL/kg) to adult Wistar rats reduced carrageenan-induced inflammation by 37.50%. The same vinegar sample exhibited a significant antidepressant effect by reducing the rats' immobility time by 31.07% in the forced swimming test. Due to its high acidity, Golden Delicious vinegar was found to be more effective against bacteria, particularly Bacillus subtilis and Candida albicans, resulting in a MIC value of 31.81 mg/mL. Furthermore, the antioxidant activity of various vinegar samples was found to be powerful, displaying optimal values of IC50 = 65.20 mg/mL, 85.83%, and 26.45 AAE/g in the DPPH, ß-carotene decolorization and TAC assays, respectively. In conclusion, the apple cultivars used in this study impact the chemical composition and biological activities of vinegar, which may help demonstrate the importance of raw material selection for the production of vinegar.

Uroprotective Potential of Campesterol in Cyclophosphamide Induced Interstitial Cystitis; Molecular Docking Studies.

Cyclophosphamide (CYP) is commonly used to treat cancer of the ovaries, breast, lymph, and blood system and produces interstitial cystitis (IC) via its urotoxic metabolite: i. e., acrolein. The present study was aimed to investigate the uroprotective effect of campesterol (a steroidal phytochemical) in cyclophosphamide induced IC. IC was induced by CYP (150 mg/kg, i. p.) in rats. The Enzyme linked immunosorbent assays for oxidative stress markers and Polymerase Chain Reaction (PCR) for inflammatory cytokines were carried out. The Tissue Organ Bath Technique was used for the evaluation of the spasmolytic effect of campesterol. Different pharmacological antagonists have been used to explore the mechanism of action of campesterol. Treatment with campesterol (70 mg/kg) reduced nociception (55 %), edema (67 %), hemorrhage (67 %), and protein leakage significantly (94 %). The antioxidant activity of campesterol was exhibited by a fall in MDA, NO, and an elevation in SOD, CAT, and GPX levels. Campesterol presented anti-inflammatory potential by decreasing IL-1, TNF-α, and TGF-ß expression levels. Histologically, it preserved urothelium from the deleterious effect of CYP. Campesterol showed a spasmolytic effect by reducing bladder overactivity that was dependent on muscarinic receptors, voltage-gated calcium and KATP channels, and cyclo-oxygenase pathways. In silico studies confirmed the biochemical findings. The findings suggest that campesterol could be valorized as a possible therapeutic agent against cyclophosphamide-induced interstitial cystitis.

Physicochemical Characterization of Clay and Study of Cationic Methylene Blue Dye Adsorption.

In an attempt to examine novel adsorbents in accessing an ideal adsorption system, this study aimed to help understand the main and secondary characteristics of a Moroccan natural clay. X-ray fluorescence, infrared, and scanning electron microscopy with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) were used for the identification. The findings demonstrate that this Clay is composed of a mixture of quartz, calcite, magnetite, and Rutile in very high proportions. SEM revealed the presence of clay grains in the presence of fine particles and irregularly contoured sticks. The results of semiquantitative detection by EDX also reveal the presence of certain mineral species (Si, Al, Mg, Fe, K, Cl, S, Ca, and Na). The exploited kinetic technique was achieved using two different kinetic models: first- and second-order rate laws. Commensurate to the obtained results, the 2-sec order model better described the adsorption of dye MB onto the natural clay. The results confirmed that the adsorption process followed the Langmuir model with the high coefficient correlation obtained which are very close to 1. In the sequel, DFT results revealed that the HOMO and LUMO surfaces of the methylene blue dye are mostly distributed on all dye parts, reflecting possible strong interactions with the clay. The quantum descriptors investigated in this study identify the most nucleophilic and electrophilic centers that can be used to suggest a suitable mechanism for the adsorption of the dye by the clay. The values of enthalpy ΔH0 and entropy ΔS0 of activation were -15.88 kJ mol-1 and -0.021 J mol-1 K-1, respectively, show that the nature of the adsorption process of MB on clay is exothermic and the order of distribution of the dye molecules on the adsorbent increases with respect to that of the solution so the negative values of ΔG0 (from -9. 62 to -8.99 kJ mol-1) indicate that the adsorption process is spontaneous.

Optimization of an experimental study of cationic Pb metal adsorption by resin polymer.

To eliminate lead (Pb) ions from metallic solutions, the cationic resin in solid form was utilized. The characterization of the adsorbent was performed using GTA/GTD, SEM spectroscopy, and EDX analysis. The results of these analyses provided insights into the structure and composition of the resin. The removal of Pb (II) ions was found to be highly dependent on various parameters. Firstly, the pH of the metal solution played a crucial role, as the adsorption capacity increased with the pH of the solution, at a maximum equal to (R = 84.78%), at a pH = 8.0. Additionally, the concentration of Pb (II) ions present in the solution influenced the adsorption technique's capacity, with higher concentrations leading to increased adsorption, analysis overhead of high concentration present (100 mg L-1) of the metal lead (II) study, a saturation corresponding a plateau to the resin polymeric saturation is 93.18 mg g-1. To determine the optimal mass of the resin adsorbent, a study was conducted to maximize the removal of Pb (II) ions, at the mass 1.0 g showed that the proportion of inorganic pollutants removed from Pb (II) is entirely qualitative (100%). Furthermore, the effect of temperature on the adsorption process was investigated. It was observed that the rate of the Pb (II) adsorption process decreased as the temperature increased. Kinetic studies were performed to gain further insights into the adsorption process. Pseudo-first-order and pseudo-second-order models, along with the intra-particle diffusion model, were utilized for this purpose. The results indicated that the adsorption process was fast, as evidenced by the findings from the pseudo-second-order study. The saturation technical process was studied, employing several different isothermal models, including Langmuir, Freundlich, and Temkin. Among these models, the Langmuir model was found to best describe the phenomenon of lead metal adsorption by the resin polymeric, is equal to 11.23 mg g-1, with the experimental value precisely (R2 = 0.999). Finally, various thermodynamic techniques were applied to analyze the adsorption process. The thermodynamic parameters such as ΔG° (- 9.78 to - 9.27 kJ mol-1), ΔH° (14.85 kJ mol-1), and ΔS° (0.017 kJ mol-1) were determined. These values indicated that the adsorption process was endothermic and spontaneous, further emphasizing its impetuous nature. The results of the molecular dynamics calculations demonstrated that amino groups are very important in defining the characteristics of cation adsorption. We conclude that this new adsorbent has the potential to significantly improve the process of regularly removing heavy metal ions from wastewater.

Phytochemical analysis and biological activities of essential oils extracted from Origanum grossii and Thymus pallidus: in vitro and in silico analysis.

The study aimed at investigating the phytochemical composition, antioxidant and antibacterial activities of essential oils (EOs) of Origanum grossii and Thymus pallidus. The selection of these plants for the study was driven by a comprehensive survey conducted in the Ribat Elkheir region of Morocco, where these plants are widely utilized. The results reflect the valorization of these plants based on the findings of the regional survey. The GC-MS phytochemical analysis revealed that the main constituents of the essential oil were carvacrol and thymol for O. grossii and T. pallidus respectively. Quantitative assays demonstrated that O. grossii exhibited higher levels of polyphenols (0.136 mg AGE/mg EO) and flavonoids (0.207 mg QE/mg EO) compared to T. pallidus. The DPPH assay indicated that O. grossii EOs possessed approximately twice the antiradical activity of T. pallidus, with IC50 values of approximately 0.073 mg/mL and 0.131 mg/mL, respectively. The antibacterial activity tests showed that both essential oils exhibited significant inhibition zones ranging from 26 to 42 mm against all tested bacterial strains. The MIC values varied among the bacteria, generally falling within the range of 0.31 to 2.44 µg/mL, demonstrating the potency of the EOs to serve as antibacterial. Molecular docking revealed that O. grossii and T. pallidus essential oils interact with antibacterial and antioxidant proteins (1AJ6 and 6QME). Key compounds in O. grossii include p-cymene, eucalyptol, and carvacrol, while T. pallidus contains potent chemicals like p-cymene, ɤ-maaliene, valencene, α-terpinene, caryophyllene, himachalene, and thymol. Notably, the most potent chemicals in Origanum grossii are p-cymene, eucalyptol, and carvacrol, while the most potent chemicals in Thymus pallidus are p-cymene, α-terpinene, and thymol. These findings suggest that these plant EOs could be used to develop new natural products with antibacterial and antioxidant activity.