Mohamed Bouhrim

The present study examined the phytochemical composition, antioxidant, antibacterial, and in silico properties of Elaeagnus angustifolia seed extracts. Methanol and ethanol extracts exhibited the highest yields (7.22% and 4.63%), reflecting the predominance of polar constituents. HPLC‐PDA identified forty‐three compounds, including phenolic acids, flavonoids, proanthocyanidins, alkaloids, and triterpenoids, several of which were reported in seeds for the first time. Both extracts showed antibacterial activity against Gram‐positive and Gram‐negative bacteria (MICs 3.5–30 mg/mL) and inhibited biofilm formation in Escherichia coli , Salmonella typhimurium , and Bacillus subtilis . Antioxidant assays showed strong radical‐scavenging activity (IC ₅₀ = 0.184–0.211 mg/mL) and high total antioxidant capacity (154.86 mg AAE/g for methanol; 124.81 mg AAE/g for ethanol). In silico analysis showed that ethanolic constituents exhibited higher lipophilicity and membrane permeability, whereas methanolic compounds were more polar, water‐soluble, and safer. Molecular docking revealed stronger and more consistent binding interactions of ethanolic compounds toward bacterial targets, while caffeic acid showed the most promising profile among methanolic compounds. ProTox‐III analysis indicated compound‐dependent differences in predicted acute oral toxicity. These predictions are preliminary and require experimental toxicological validation. This study provides comprehensive chemical and in silico characterization of Elaeagnus angustifolia seed extracts, supporting future antibacterial and antioxidant applications and guiding further experimental investigations.

Anethum graveolens L. (dill) has a long history of medicinal use and has been investigated for potential glucose-modulating properties; however, evidence regarding its acute effects on postprandial glycemia and its toxicological profile remains limited. This study evaluated the acute oral...

Identifying acetylcholinesterase (AChE) ligands for Alzheimer’s disease research requires integrating molecular recognition with pharmacokinetic and safety considerations. Here, four designed chromone derivatives (M1–M4) were investigated to determine how conformational sampling and complementary molecular descriptors refine docking-based prioritization. Donepezil redocking in human AChE and cross-docking into Torpedo californica AChE recovered the crystallographic and transferred reference orientations, respectively, with RMSDs of 0.942 and 1.074 Å. Molecular docking was integrated with 800 ns molecular dynamics, MM/PBSA, electronic-structure calculations, and pharmacokinetic/toxicity predictions. M4 achieved the most favorable chromone docking score (−9.6 kcal mol⁻¹), whereas M3 yielded the most favorable chromone MM/PBSA estimate within the 775–800 ns window (−23.90 ± 2.31 kcal mol⁻¹). Donepezil retained a more favorable MM/PBSA estimate (−41.00 ± 2.75 kcal mol⁻¹). M4 exhibited the highest electronic hardness, while predicted toxicity profiles revealed distinct liabilities across the series. The divergence between docking and sampled energetics highlights the value of integrating complementary criteria when selecting compounds for experimental evaluation. These protocol-dependent findings prioritize M3 and M4 as complementary computational candidates requiring experimental confirmation of AChE inhibition, selectivity, and safety.

Santolina chamaecyparissus L. essential oil (EO) was investigated for its chemical composition, antifungal and insecticidal activities, together with complementary molecular docking and ADMET analyses. GC–MS revealed a monoterpene-rich profile dominated by santolina triene (48.44%), α-pinene (14.05%), camphor (8.80%), myrcene (5.17%), and α-thujene (4.26%). The EO exhibited antifungal activity against Fusarium oxysporum and Aspergillus brasiliensis, with MIC and MFC values of 4 mg/mL and concentration-dependent inhibition of mycelial growth. Insecticidal activity against Rhyzopertha dominica was demonstrated through fumigant, topical-contact, and treated-grain assays, with efficacy varying according to concentration and exposure duration. Molecular docking identified α-thujene and p-cymene as the highest-ranked tested EO constituents against fungal CYP51B and insect AChE, respectively. ADMET predictions highlighted favorable physicochemical characteristics alongside potential toxicity-related liabilities requiring experimental verification. These findings provide a basis for further investigation of S. chamaecyparissus EO and its constituents as potential natural antifungal and insecticidal agents.

Cannabis sativa L. seeds have been traditionally used in Moroccan folk medicine and are increasingly recognized as a valuable source of nutrients and bioactive phytochemicals with promising therapeutic properties. Despite their widespread traditional and nutritional use, scientific evidence supporting their toxicological safety remains limited. This study aimed to characterize the phenolic profile of a hydroethanolic extract of Cannabis sativa L. seeds and to evaluate its acute and 28-day repeated-dose oral toxicity in mice following the Organization for Economic Cooperation and Development (OECD) guidelines. The phenolic composition of the extract was analyzed using high-performance liquid chromatography coupled with diode-array detection (HPLC-DAD). Acute oral toxicity was assessed according to OECD Guideline 423 after a single oral administration of 5000 mg/kg body weight. Repeated-dose oral toxicity was evaluated following OECD Guideline 407 by administering the extract orally at doses of 500 and 1000 mg/kg/day for 28 consecutive days. Clinical observations, body weight, food and water intake, relative organ weights, hematological and biochemical parameters, and histopathological examinations of the liver and kidneys were performed. HPLC-DAD analysis identified seven major phenolic compounds, namely catechin, chlorogenic acid, caffeic acid, vanillin, p-coumaric acid, quercetin, and kaempferol. No mortality, behavioral abnormalities, or treatment-related clinical signs were observed during either the acute or repeated-dose studies. The extract produced no significant alterations in body weight gain, food and water consumption, relative organ weights, liver and kidney histology, or most hematological and biochemical parameters. A significant reduction in serum total cholesterol and triglyceride levels was observed in treated animals, while platelet counts were significantly reduced only in female mice receiving 1000 mg/kg/day. Under the experimental conditions employed, the hydroethanolic extract of Cannabis sativa L. seeds exhibited a favorable oral safety profile, with an estimated LD₅₀ greater than 5000 mg/kg. These findings support the traditional use and potential nutraceutical applications of Cannabis sativa seeds and provide a scientific basis for further pharmacological investigations and long-term safety studies.

The manuscript presents a molecular-docking study of p-hydroxybenzoic acid and cyclohexane-1,2,3,4,5-pentol, compounds reported as isolated from _Hyphaene coriacea_, against human maltase-glucoamylase and pancreatic α-amylase, using miglitol and acar...

Emerging SARS-CoV-2 variants highlight the need for orally active, low-toxicity antivirals. We designed seven para-substituted flavonoid hybrids (M1–M7) against the main protease (M^pro). In silico ADME filtering revealed zero Lipinski, Veber, or Ghose violations, a SwissADME bioavailability score of 0.55, and selected favorable predicted absorption and transporter endpoints relative to lopinavir, without implying measured pharmacokinetic superiority. ProTox-III indicated that amino and nitro substitution increased predicted genotoxicity liabilities, whereas cyano and methoxy substitution reduced selected endocrine-related signals. AutoDock Vina docking to M^pro (PDB 9C8Q; redocking RMSD 0.316 Å) ranked the nitro analogue M6 first among the designed compounds (−8.1 kcal mol⁻¹), with contacts involving His41 and neighboring active-site residues. During the 100 ns GROMACS simulations, the protein backbone remained stable, whereas M6 adopted a late reoriented pose that was retained in the active-site region and supported by late-window per-residue energetic contributions. DFT calculations at the B3LYP/6-311G(d,p) level identified the narrowest HOMO-LUMO gap (3.44 eV) and highest electrophilicity (ω = 6.2 eV) for M6. Overall, M6 is prioritized as a computational lead requiring M^pro inhibition, antiviral, and cytotoxicity validation.

Urinary tract infections represent a significant public health issue exacerbated by bacterial antibiotic resistance. Honey, due to its phenolic compounds, offers a promising natural alternative. This study explores the phenolic profile of monofloral honeys from the Beni Mellal‐Khenifra region and their antibacterial activity against multidrug‐resistant strains. Four monofloral honeys from Beni Mellal‐Khenifra were analyzed for their phenolic composition and evaluated for antibacterial activity against multidrug‐resistant uropathogenic bacteria. Computational studies were also performed to explore the potential mechanisms of action of the identified compounds. HPLC‐UV detection identified distinct phenolic profiles in four monofloral honeys. Carob honey showed the highest diversity, with eight compounds identified, notably myricetin (63.99 μg/mg), trans‐ferulic acid (33.99 μg/mg), gallic acid (21.02 μg/mg), naringin (17.95 μg/mg), catechin (3.66 μg/mg), and trans‐cinnamic acid (2.75 μg/mg). Euphorbia honey was rich in hydroxycinnamic acids, especially caffeic acid (285.35 μg/mg), p‐coumaric acid (190.93 μg/mg), and trans‐ferulic acid (125.37 μg/mg). Anise honey contained high levels of naringin (669.84 μg/mg), along with myricetin (90.08 μg/mg) and 3‐hydroxybenzoic acid (76.59 μg/mg). In contrast, citrus honey exhibited the lowest polyphenolic content, with only gallic acid (0.21 μg/mg) and catechin (2.69 μg/mg) detected. The honey samples exhibited notable antibacterial activity against multidrug‐resistant uropathogenic bacteria, including E. coli , K. pneumoniae , and S. aureus . Among them, euphorbia and carob honeys demonstrated the highest antibacterial efficacy, with MBC values of 25% (v/v) against S. aureus and 50% against E. coli and K. pneumoniae . In contrast, citrus and anise honeys showed lower bactericidal activity, with MBC values reaching 75% (v/v) for E. coli and K. pneumoniae , and 50% for S. aureus . In silico, analyses showed that kaempferol, quercetin, catechin, and myricetin exhibit high binding affinities (up to −8.3 kcal/mol) against major bacterial targets. Molecular dynamics confirmed the stability of the quercetin‐GyrB complex (RMSD ~0.35 nm). ADMET and toxicity profiles identified catechin and 3‐hydroxybenzoic acid as the most promising candidates, combining good intestinal absorption, low predicted toxicity (LD50≈10,000 mg/kg), and favorable pharmacokinetics. These findings confirm the important role of honey's phenolic compounds in inhibiting multidrug‐resistant bacteria. Future research should focus on in vivo validation and the formulation of effective therapeutic products based on these honeys.

This integrative study investigates predicted multi‐target mechanisms of Moroccan medicinal plants traditionally used as aphrodisiacs by combining ethnopharmacology, phytochemistry, molecular docking, ADMET filtering, molecular dynamics (MD), and MM/GBSA analyses. A rigorous review identified 33 pharmacologically validated species (20 families) and curated 94 phytochemicals selected according to reported abundance, recurrence in phytochemical studies, and relevance to documented sexual‐health bioactivities. Docking against PDE5, androgen receptor (AR), estrogen receptor‐alpha (ERα), and aromatase highlighted top‐scoring representatives: lutein (PDE5, −10.6 kcal/mol), baicalein (AR, −9.5 kcal/mol), liquiritigenin (ERα, −9.2 kcal/mol), and procyanidins/diosgenin (aromatase, −9.7 kcal/mol). The best‐ranked ligand for each protein was examined to describe interaction fingerprints involving hydrogen‐bond anchoring, hydrophobic packing, and π‐mediated stabilization. Because docking scores alone are insufficient to infer biological activity, the two endocrine hits with favorable docking and acceptable developability profiles, liquiritigenin‐ERα and baicalein‐AR, were further evaluated by 200 ns MD simulations and MM/GBSA calculations using 100 snapshots from the equilibrated 175–200 ns window. These analyses supported time‐dependent complex stability and favorable predicted binding free energies. SwissADME and ADMET‐AI profiling indicated that many candidates occupy a drug‐like physicochemical range, but also flagged important solubility and formulation constraints for highly lipophilic or highly polar chemotypes. Overall, the results provide computational hypotheses for prioritizing Moroccan aphrodisiac phytochemicals; experimental validation through enzyme inhibition assays, receptor/cell‐based studies, and pharmacokinetic/safety testing is required before pharmacological or clinical conclusions can be drawn.

This study aimed to analyze the phytochemistry of the aqueous extract of Carum carvi L. seeds (AECCS) from the Beni Mellal-Khenifra region and assess its antihyperglycemic activity and safety. The quantitative phytochemical analysis showed that the studied extract contains 0.27 ± 0.08 mg QE/mg DM and 0.57 ± 0.07 mg GAE/mg DM of flavonoids and polyphenols, respectively. Phytochemical analysis revealed 11 compounds, the most abundant being syringic acid (40.02%), cinnamic acid (26.54%), and 4-hydroxybenzoic acid (10.22%). The aqueous extract showed a significant antihyperglycemic effect in normal Albino mice at 60 min (p < 0.01; 2.15 ± 1.01 g/L) and 90 min (p < 0.05; 1.36 ± 0.52 g/L) after administration of the extract, as well as an inhibitory effect on the enzymatic activity of α-amylase, with an IC₅₀ mg/mL (0.139 ± 0.023 mg/mL) in vitro. Furthermore, it significantly (p < 0.001) reduced postprandial hyperglycemia at 60 min (1.35 ± 0.27 g/L) and at 90 min (1.13 ± 0.17 g/L) in vivo. The extract also showed an inhibitory effect on α-glucosidase activity, with an IC₅₀ of 56.66 ± 1.247 µg/mL in vitro, and it non-significantly reduced postprandial hyperglycemia at 90 min (1.14 ± 0.13 g/L) and 150 min (0.88 ± 0.07 g/L) in vivo. In addition to this pharmacological effect, the aqueous extract produced no hypoglycemic effects on basal blood glucose levels in albino mice and showed no signs of short-term toxicity. Molecular docking revealed that the bioactive compounds from the extract interacted differently with α-amylase and-α-glucosidase. Among them, catechin stands out with an affinity of -7.9 kcal/mol for α-amylase and − 6.9 kcal/mol for α-glucosidase. These compounds comply with Lipinski’s criteria, thus enhancing their potential for drug development. They fall into the mild toxicity category, ranging from moderate to low, with LD₅₀ values between 1034 and 10,000 mg/kg, indicating a good safety margin. Based on these results, which confirm the efficacy of this plant in traditional medicine for the treatment of diabetes, this plant could be used to treat diabetic patients.