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A new class of thiophene-based molecules of 5-bromothiophene-2-carboxylic acid (1) have been synthesized in current research work. All analogs 4A–4G were synthesized with optimized conditions by coupling reactions of 2-ethylhexyl 5-bromothiophene-2-carboxylate (3) with various arylboronic acids. The results indicated that the majority of compounds showed promising effective in vitro antibacterial activity. Herein, 2-ethylhexyl-5-(p-tolyl)thiophene-2-carboxylate (4F), in particular among the synthesized analogs, showed outstanding antibacterial action (MIC value 3.125 mg/mL) against XDR Salmonella Typhi compared to ciprofloxacin and ceftriaxone. The intermolecular interaction was investigated by using a molecular docking study of thiophene derivatives 4A–4G against XDR S. Typhi. The values of the binding affinity of functionalized thiophene molecules and ciprofloxacin were compared against bacterial enzyme PDB ID: 5ztj. Therefore, 4F appears to be a promising antibacterial agent and showed the highest potential value. Density functional theory (DFT) calculations were executed to examine the electronic, structural, and spectroscopic features of the newly synthesized molecules 4A–4G.

Background/Objectives: Essential oils (EOs) from Citrus species have attracted attention for their diverse properties, including anti-inflammatory, antioxidant and cytotoxic effects, which address critical health challenges such as chronic diseases and skin disorders. Citrus sinensis (L.) Osbeck, which is a widely cultivated citrus fruit, is attracting increasing attention in the field of medicinal research due to its richness of limonene (comprising approximately 85–90% of the oil). This study investigates the chemical profile of CS-EO and biological activities of CS-EO and limonene. Methods and Results: This study used gas chromatography–mass spectrometry (GC-MS), confirming limonene as the predominant compound (70.15%) along with other minor constituents, including thujene (10.52%), myrcene (5.54%) and α-pinene (2.81%). The biological activities of CS-EO and limonene were examined, specifically focusing on their antioxidant, anti-inflammatory, cytotoxicity and dermatoprotective effects. Antioxidant potential was evaluated using DPPH, FRAP and beta-carotene assays, with CS-EO and limonene exhibiting comparable efficacy. Anti-inflammatory properties were assessed via inhibition assays of prostaglandin E2 (PGE2) and nitric oxide (NO) production, showing significant reductions in LPS-stimulated macrophages treated by CS-EO or limonene. Cytotoxicity testing on various cell lines indicated selective activity of the tested compounds, with low toxicity observed on human skin fibroblasts. Limonene and CS-EO were highly effective on HepG2 cellules, with IC50 values of 0.55 ± 0.01 µg/mL and 15.97 ± 1.20 µg/mL, respectively. Dermatoprotective effects were further confirmed using enzymes, where CS-EO and limonene showed remarkable inhibitory potential against elastase (IC50 of 65.72 ± 1.92 and 86.07 ± 1.53 µg/mL, respectively) and tyrosinase (IC50 of 102 ± 2.16 and 78.34 ± 1.15 µg/mL, respectively) enzymes compared to quercetin used as a standard (IC50 of 111.03 ± 0.1 and 124.22 ± 0.07 µg/mL, respectively). Conclusions: The findings of this study suggest the potential for the development of new therapeutic approaches based on CS-EO, which could be applicable in the pharmaceutical, cosmetic and nutraceutical fields and have protective benefits for skin health.

The botanical species Ceratonia siliqua L., commonly referred to as the Carob tree, and locally as “L’Kharrûb”, holds significance as an agro-sylvo-pastoral species, and is traditionally utilized in Morocco for treating a variety of ailments. This current investigation aims to ascertain the antioxidant, antimicrobial, and cytotoxic properties of the ethanolic extract of C. siliqua leaves (CSEE). Initially, we analyzed the chemical composition of CSEE through high-performance liquid chromatography with Diode-Array Detection (HPLC-DAD). Subsequently, we conducted various assessments, including DPPH scavenging capacity, β-carotene bleaching assay, ABTS scavenging, and total antioxidant capacity assays to evaluate the antioxidant activity of the extract. In this study, we investigated the antimicrobial properties of CSEE against five bacterial strains (two gram-positive, Staphylococcus aureus, and Enterococcus faecalis; and three gram-negative bacteria, Escherichia coli, Escherichia vekanda, and Pseudomonas aeruginosa) and two fungi (Candida albicans, and Geotrichum candidum). Additionally, we evaluated the cytotoxicity of CSEE on three human breast cancer cell lines (MCF-7, MDA-MB-231, and MDA-MB-436) and assessed the potential genotoxicity of the extract using the comet assay. Through HPLC-DAD analysis, we determined that phenolic acids and flavonoids were the primary constituents of the CSEE extract. The results of the DPPH test indicated a potent scavenging capacity of the extract with an IC50 of 302.78 ± 7.55 µg/mL, which was comparable to that of ascorbic acid with an IC50 of 260.24 ± 6.45 µg/mL. Similarly, the β-carotene test demonstrated an IC50 of 352.06 ± 12.16 µg/mL, signifying the extract’s potential to inhibit oxidative damage. The ABTS assay revealed IC50 values of 48.13 ± 3.66 TE µmol/mL, indicating a strong ability of CSEE to scavenge ABTS radicals, and the TAC assay demonstrated an IC50 value of 165 ± 7.66 µg AAE/mg. The results suggest that the CSEE extract had potent antioxidant activity. Regarding its antimicrobial activity, the CSEE extract was effective against all five tested bacterial strains, indicating its broad-spectrum antibacterial properties. However, it only showed moderate activity against the two tested fungal strains, suggesting it may not be as effective against fungi. The CSEE exhibited a noteworthy dose-dependent inhibitory activity against all the tested tumor cell lines in vitro. The extract did not induce DNA damage at the concentrations of 6.25, 12.5, 25, and 50 µg/mL, as assessed by the comet assay. However, the 100 µg/mL concentration of CSEE resulted in a significant genotoxic effect compared to the negative control. A computational analysis was conducted to determine the physicochemical and pharmacokinetic characteristics of the constituent molecules present in the extract. The Prediction of Activity Spectra of Substances (PASS) test was employed to forecast the potential biological activities of these molecules. Additionally, the toxicity of the molecules was evaluated using the Protox II webserver.

An illite-montmorillonite clay from Naima, IMN (Algeria) was treated via physical and chemical treatment (TIMN) and investigated for the removal of methylene blue. IMN and TIMN clays were characterized by XRD, XRF, SEM-EDS, DSC-TG, FTIR and DC electrical conductivity methods. To analyze the sorption behavior of MB on the clays, a mechanistic model for interpreting the sorption data was developed. IMN clay revealed high sorption capacity (1.925 × 10−2 kg kg−1) for MB in 60 min. The pseudo-second-order model had a very good agreement to describe the MB adsorption process. The adsorption capacities, qe,exp, of 4.327 × 10−2 and 4.914 × 10−2 kg kg−1 for IMN and TIMN, respectively, were obtained. The free energy from the D–R model from adsorbing MB using IMN and TIMN ranged from 1.581 to 0.745 × 10−3J mol−1, respectively, suggesting that the process is physisorption. Besides, the sorption process was more sensible to temperatures that increase was beyond 40 °C causing a decrease in adsorption capacity, indicating that the adsorption reaction of MB onto IMN was exothermic. The adsorption mechanism of I/M clay to remove MB was likely based on hydrogen bonding, electrostatic attraction, cation exchange and n–π interaction. These results proved that TIMN was a promising adsorbent for removing MB from simulated wastewater.

The mastic tree, scientifically known as Pistacia lentiscus, which belongs to the Anacardiaceae family, was used in this study. The aim of this research was to analyze the chemical composition of this plant and assess its antioxidant and antibacterial properties using both laboratory experiments and computer simulations through molecular docking, a method that predicts the binding strength of a small molecule to a protein. The soxhlet method (SE) was employed to extract substances from the leaves of P. lentiscus found in the eastern region of Morocco. Hexane and methanol were the solvents used for the extraction process. The n-hexane extract was subjected to gas chromatography-mass spectrometry (GC/MS) to identify its fatty acid content. The methanolic extract underwent high-performance liquid chromatography with a diode-array detector (HPLC-DAD) to determine the presence of phenolic compounds. Antioxidant activity was assessed using the DPPH spectrophotometric test. The findings revealed that the main components in the n-hexane extract were linoleic acid (40.97 ± 0.33%), oleic acid (23.69 ± 0.12%), and palmitic acid (22.83 ± 0.10%). Catechin (37.05 ± 0.15%) was identified as the predominant compound in the methanolic extract through HPLC analysis. The methanolic extract exhibited significant DPPH radical scavenging, with an IC50 value of 0.26 ± 0.14 mg/mL. The antibacterial activity was tested against Staphylococcus aureus, Listeria innocua, and Escherichia coli, while the antifungal activity was evaluated against Geotrichum candidum and Rhodotorula glutinis. The P. lentiscus extract demonstrated notable antimicrobial effects. Additionally, apart from molecular docking, other important factors, such as drug similarity, drug metabolism and distribution within the body, potential adverse effects, and impact on bodily systems, were considered for the substances derived from P. lentiscus. Scientific algorithms, such as Prediction of Activity Spectra for Substances (PASS), Absorption, Distribution, Metabolism, Excretion (ADME), and Pro-Tox II, were utilized for this assessment. The results obtained from this research support the traditional medicinal usage of P. lentiscus and suggest its potential for drug development.

The health risks associated with synthetic preservatives have intensified the search for natural antimicrobial alternatives. Crocus sativus L. (saffron) generates abundant by-products, such as tepals and leaves, which are rich in bioactive compounds with demonstrated antimicrobial potential. Compared to other natural alternatives, saffron by-products offer distinct advantages, including a unique combination of phenolic compounds (e.g., ellagic acid, rutin) and carotenoids (e.g., crocin) that act synergistically against both Gram-positive and Gram-negative bacteria, as well as fungi. Additionally, these by-products represent a sustainable solution, with approximately 63 kg of agricultural waste generated per kg of saffron spice. This study optimized the antibacterial and antifungal efficacy of saffron extracts using a simplex centroid mixture design. Phytochemical analysis using high-performance liquid chromatography with diode-array detection (HPLC–DAD) identified key antimicrobial compounds, including ellagic acid (68.43% in leaves, 50.31% in tepals) and crocin (9.59% in stigmas). Antimicrobial assays against Staphylococcus aureus , Escherichia coli , Candida albicans , and Geotrichum candidum revealed that stigma extracts exhibited superior antibacterial activity (MIC = 25 mg/mL for S. aureus and E. coli ), while tepal and leaf extracts showed promising antifungal effects (MIC = 12.5 mg/mL for G. candidum ). The mixture design approach uncovered synergistic interactions, with an equimolar combination of stigma, tepal, and leaf extracts (33:33:33) demonstrating the strongest antibacterial activity (MIC = 25 mg/mL) and a ternary mixture (34% stigma, 30% leaf, 36% tepal) achieving the lowest antifungal MIC (6.25 mg/mL). These findings highlight saffron by-products as highly effective and sustainable natural antimicrobials, providing a cost-efficient (40–60% reduction compared to conventional extracts) and multi-functional alternative to synthetic preservatives. Their dual functionality (antimicrobial + natural coloring) and agricultural waste origin make them particularly valuable for industrial applications in food preservation, pharmaceuticals, and biopharmaceuticals. The integration of statistical modeling maximizes their potential, meeting the growing demand for safe, natural antimicrobial solutions with clear competitive advantages

Carob (Ceratonia siliqua L.) is a tree species native to the Mediterranean region and belongs to the Fabaceae family. The tree is well-known for its sweet and nutritious fruits, which have been used for long time as a nutritious food. In addition to the edible fruits, the carob tree also produces seeds that are highly prized for their ability to produce carob gum (locust bean gum). The carob seed consists of three main components: the shell, the endosperm, and the embryo. The shell is the outermost layer of the seed, followed by the endosperm, which is the largest part of the seed and contains high levels of carbohydrates and proteins. The embryo is the smallest part of the seed and is rich on bioactive compounds. Carob seed constituents have attracted considerable attention due to their exceptional nutritional and therapeutic properties in various industries, including food, medicine, pharmaceuticals, cosmetics, and textiles. The high content of bioactive compounds in carob seeds, such as polyphenols, tannins, and flavonoids, is believed to be responsible for their antioxidant and anti-inflammatory properties. The use of carob seed constituents in the food industry is mainly due to their ability to act as thickeners and stabilizers in various foods. They are used as a substitute for other thickening agents such as guar gum and carrageenan, due to their superior properties. In the pharmaceutical industry, carob seeds have been found to have antidiabetic, antihyperlipidemic, and anticancer properties, among others. The cosmetics industry is also interested in the ingredients of carob seed, as they can improve hydration and elasticity of the skin. They are also used as a natural alternative to synthetic thickeners in cosmetic formulations. The textile industry has also recognized the potential of carob seed constituents, as they can be used as a natural dye and as a sizing agent to improve the strength and durability of textiles. In summary, carob seed constituents offer a wide range of applications in various industries, owing to their high content of bioactive compounds, excellent nutritional and therapeutic profile, and ability to act as thickeners, stabilizers, and antioxidants. This review has highlighted the latest findings on the chemical composition, applications, and health benefits of carob seed constituents.

The objective of this study was to evaluate the antioxidant, anti-inflammatory, and anticancer properties of thymol, carvacrol, and their equimolar mixture. Antioxidant activities were assessed using the DPPH, ABTS, and ORAC methods. The thymol/carvacrol mixture exhibited significant synergism, surpassing the individual compounds and ascorbic acid in DPPH (IC50 = 43.82 ± 2.41 µg/mL) and ABTS (IC50 = 23.29 ± 0.71 µg/mL) assays. Anti-inflammatory activity was evaluated by inhibiting the 5-LOX, COX-1, and COX-2 enzymes. The equimolar mixture showed the strongest inhibition of 5-LOX (IC50 = 8.46 ± 0.92 µg/mL) and substantial inhibition of COX-1 (IC50 = 15.23 ± 2.34 µg/mL) and COX-2 (IC50 = 14.53 ± 2.42 µg/mL), indicating a synergistic effect. Anticancer activity was tested on MCF-7, MDA-MB-231, and MDA-MB-436 breast cancer cell lines using the MTT assay. The thymol/carvacrol mixture demonstrated superior cytotoxicity (IC50 = 0.92–1.70 µg/mL) and increased selectivity compared to cisplatin, with high selectivity indices (144.88–267.71). These results underscore the promising therapeutic potential of the thymol/carvacrol combination, particularly for its synergistic antioxidant, anti-inflammatory, and anticancer properties against breast cancer. This study paves the way for developing natural therapies against breast cancer and other conditions associated with oxidative stress and inflammation, leveraging the synergistic effects of natural compounds like thymol and carvacrol.

The increasing demand for natural alternatives in diabetes treatment has driven research into plant-derived metabolites, particularly essential oils (EOs) with bioactive properties. This study aims to optimize an EO mixture for inhibiting two key enzymes involved in glucose digestion: pancreatic α-amylase and intestinal α-glucosidase. Essential oils were extracted from three Moroccan medicinal plants: false yellowhead ( L.), rose geranium ( L'Hér.), and lemongrass ( (DC.) Stapf.). Gas chromatography-mass spectrometry (GC-MS) analysis identified key metabolites in each EO. A statistical mixture design was employed to evaluate different EO ratios for their inhibitory effects on α-amylase and α-glucosidase. Additionally, density functional theory (DFT) calculations and molecular docking simulations were conducted to assess the key metabolites' electronic properties and interaction potential with target enzymes. GC-MS analysis identified 32 metabolites in . , with citronellol (18.67%), eucalyptol (13.30%), and 2-octen-1-ol (8.12%) as major components. . contained 18 metabolites, dominated by 2-camphanol acetate (51.12%) and camphol (19.32%), while had 23 metabolites, with α-citral (24.70%) and 2-isopropenyl-5-methylhex-4-enal (29.25%) as key constituents. The optimal formulation for α-glucosidase inhibition was a binary mixture of 73% and 27% . In contrast, the best blend for α-amylase inhibition consisted of 56% and 44% . DFT calculations confirmed the electrophilic nature of key metabolites, supporting their potential for enzyme interaction. Molecular docking simulations suggested that these phytochemicals could exhibit stronger inhibitory effects than acarbose, a widely used antidiabetic drug. These findings highlight the potential of optimized EO formulations as natural alternatives for managing hyperglycemia and developing novel diabetes therapies.

Ptychotis verticillata Duby, referred to as Nûnkha in the local language, is a medicinal plant that is native to Morocco. This particular plant is a member of the Apiaceae family and has a longstanding history in traditional medicine and has been utilized for therapeutic purposes by practitioners for generations. The goal of this research is to uncover the phytochemical makeup of the essential oil extracted from P. verticillata, which is indigenous to the Touissite region in Eastern Morocco. The extraction of the essential oil of P. verticillata (PVEO) was accomplished through the use of hydro-distillation via a Clevenger apparatus. The chemical profile of the essential oil was then determined through analysis utilizing gas chromatography–mass spectrometry (GC/MS). The study findings indicated that the essential oil of P. verticillata is composed primarily of Carvacrol (37.05%), D-Limonene (22.97%), γ-Terpinene (15.97%), m-Cymene (12.14%) and Thymol (8.49%). The in vitro antioxidant potential of PVEO was evaluated using two methods: the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical trapping assay and the ferric reducing antioxidant power (FRAP) method. The data demonstrated considerable radical scavenging and relative antioxidative power. Escherichia coli, Staphylococcus aureus, Listeria innocua, and Pseudomonas aeruginosa were the most susceptible bacterial strains tested, while Geotrichum candidum, Candida albicans, and Rhodotorula glutinis were the most resilient fungi strains. PVEO had broad-spectrum antifungal and antibacterial properties. To elucidate the antioxidative and antibacterial characteristics of the identified molecules, we applied the methodology of molecular docking, a computational approach that forecasts the binding of a small molecule to a protein. Additionally, we utilized the Prediction of Activity Spectra for Substances (PASS) algorithm; Absorption, Distribution, Metabolism, and Excretion (ADME); and Pro-Tox II (to predict the toxicity in silico) tests to demonstrate PVEO’s identified compounds’ drug-likeness, pharmacokinetic properties, the anticipated safety features after ingestion, and the potential pharmacological activity. Finally, our findings scientifically confirm the ethnomedicinal usage and usefulness of this plant, which may be a promising source for future pharmaceutical development.