Diabetes, a prevalent metabolic disorder, has prompted extensive research into natural remedies with hypoglycemic potential and minimal side effects. The aim of this study was to examine phenolic compounds using high-performance liquid chromatography (HPLC). Acute toxicity was assessed in mice following OECD 423 criteria, and anti-diabetic potential was tested by intraperitoneal injection of alloxan (150 mg/kg) to induce experimental diabetes. Acute toxicity assessment found no adverse effects, while chemical analysis revealed various phenolic compounds like rutin, quercetin, and gallic acid, known for their therapeutic properties. In vitro experiments with the aqueous extract showed significant inhibition of pancreatic α-amylase enzyme activity (IC50 value: 119.813 ± 3.827 μg/mL). In vivo studies demonstrated the extract's efficacy in mitigating body weight loss, promoting hypoglycemic effects, and improving oral glucose tolerance. Additionally, the extract regulated biochemical parameters including total cholesterol, triglycerides, liver enzymes, and renal markers. These findings suggest that Cistus albidus leaf polyphenols possess anti-hyperglycemic and α-amylase inhibitory properties, supporting its traditional use in diabetes treatment and potential incorporation into future antidiabetic medications. Molecular docking analysis further supported the interaction of extract constituents with relevant target proteins, offering insights into potential therapeutic interventions.

This study focused on the synthesis of a novel series of (4-bromothiophen-2-yl)methyl 1-naphthoate derivatives (5a-5h) via the Suzuki-Miyaura cross-coupling with moderate to excellent yields. Acute pentylenetetrazol (PTZ) and 6 Hz psychomotor seizure models were used to investigate in vivo anticonvulsant effects. The 5b, 5d, and 5h showed significant outcomes concerning mortality, protection, and seizure severity. In addition, the goal of the current study was to use a multifaceted strategy that integrates molecular docking (AutoDock Vina), in silico ADMET (SwissADME, Molsoft), and network pharmacology to explore their potential as anti-epileptic drugs against important targets (GABAA receptor (8G5G), SV2A (3O7P, 1PW4)). To find common targets, we built PPI networks and carried out functional enrichment analysis. As compared to standard medications (levetiracetam, diazepam, and PTZ), all compounds (5a-5h) showed greater binding affinities (-7.6 to -9.7 kcal mol(-1)). ADMET profiles revealed drug-like characteristics with good bioavailability scores (0.55), but they also highlighted P-gp substrate liabilities and low solubility as important improvement considerations. Molsoft web server highlighted their good BBB permeation. By focusing on hub genes (SRC, AKT1, MAPK1/3, STAT3, EGFR) implicated in key signaling pathways such as PI3K-Akt, MAPK, JAK-STAT, and GABAergic synapse signaling, network analysis showed that these drugs had 15-25 targets in common with epilepsy.

The escalating global epidemic of diabetes mellitus (DM) has driven researchers and healthcare professionals to prioritize the synthesis of novel treatment strategies. We have synthesized novel N-substituted indole-based hydrazone derivatives 5(a-o) and evaluated their potential as alpha-amylase, alpha-glucosidase, and aldose reductase inhibitors with metal chelating properties. These compounds revealed remarkable inhibitory potency with IC50 values ranging from 1.67 to 179.51 nM. Additionally, the IC50 values of metal chelation for novel compounds ranged from 54.98 +/- 0.97 to 231.43 mu g/mL. Notably, these derivatives demonstrated superior efficacy to the reference inhibitors ACR and Clorgyline, highlighting their potential as groundbreaking candidates in antidiabetic drug development. Among the series, compounds 5a, 5o, and 5n emerged as the most promising. To explore the molecular basis of enzyme inhibition, a comprehensive computational strategy was employed. Molecular docking studies revealed favorable binding affinities and key interactions within the active sites of the chosen target enzymes. The reliability of docking poses was validated via redocking of co-crystallized ligands and root-mean-square deviation (RMSD) analysis. Furthermore, density functional theory (DFT) calculations provide insights into electronic properties relevant to biological activity. Molecular dynamics simulations further validated the stability and strong binding interactions of the most promising compounds. Overall, this study combines synthetic, biological, and multi-tiered computational approaches to propose structurally optimized indolebased hydrazones as potential next-generation antidiabetic agents. Their superior pharmacological profile ranks them as potential frontrunners in the quest for next-generation antidiabetic therapeutics.

Curcumin and its derivatives have garnered considerable attention due to their multifunctional applications in medicinal chemistry and material sciences. However, their inherent limitations, such as poor photostability and solubility, necessitate structural modifications to enhance their optoelectronic properties. The molecular properties of four monocarbonyl curcumin derivatives (CB1-CB4) were investigated using density functional theory (DFT) in both gas and solvent phases. Frontier molecular orbital (FMO) analysis identified CB1 as the most reactive derivative, characterized by the smallest energy gap and high softness values. Ionization potential (IP) analysis revealed that CB3 has a high IP, though slightly lower than R, suggesting strong hole-transport characteristics. Density of states (TDOS, PDOS, OPDOS) analysis demonstrated significant bonding-antibonding interactions, correlating with strong electronic transitions. Furthermore, time-dependent DFT (TD-DFT) calculations revealed bathochromic and hyperchromic shifts, with CB2 and CB4 facilitating charge transfer transitions. The extended radiative lifetimes (3-6 ns) for CB2 and CB4 suggest their suitability for photonic and solar cell applications. The natural bond orbital (NBO) analysis confirmed charge delocalization, while natural transition orbitals (NTOs) highlighted key excitonic transitions of the studied compounds. Additionally, nonlinear optical (NLO) analysis indicated significant first-order hyperpolarizability, particularly in CB1 and CB3, reinforcing their potential for advanced optoelectronic and photonic applications.

Enterococcus faecium has developed resistance to multiple antibiotics, worsening the global health crisis. In this research study, immunoinformatics and biophysics approaches were applied to predict novel epitopes in the core proteins E. faecium. Bacterial pan-genome analysis predicted 4886 proteins as part of the core proteome. In the core proteins, seven proteins were found in extracellular region. In seven extracellular portions, three proteins were found to be virulent. In virulent proteins, one protein was predicted as an allergen and two proteins were nonallergens. Based on subtractive proteomics, two extracellular and probable antigenic proteins (glucosaminidase domain-containing protein and N-acetylmuramoyl-L-alanine amidase) were selected for epitopes prediction analysis. In epitope prediction, six B-cell novel epitopes of different lengths were predicted from each selected protein. Next immunoinformatics filters were utilized to assess immunoinformatics properties of vaccine construct, and eight novel epitopes SARHHRPKR, RHHRPKRKM, HADEQGSQTV, PQHVHADEQ, RFDTPSTGSA, STSSSSTTDV, SSSSTTDVN and KVSLETKEF have opted for epitope-based vaccine construction. The selected epitopes were connected through GPGPG linkers and coupled with the adjuvant through the EAAAK linker to design multi-epitopes vaccine construct. The 3D structure of the vaccine was modeled and used in interaction analysis. The interaction analysis revealed the best dock conformation with targeted immune receptors. Furthermore, through biophysics studies, the intermolecular binding mode of vaccine receptors was reported to be dynamically stable in 500 nanoseconds. Next, the C-ImmSim server predicted that the model vaccine could induce strong immunological responses against E. faecium. The study outcomes predicted the effectiveness of a multi-epitope-based vaccine as a promising therapeutic approach for E. faecium.

Cytisus villosus and Cistus laurifolius, traditionally used in Mediterranean herbal medicine for metabolic disorders, remain insufficiently characterized for their antidiabetic activity. This study investigated polyphenol-rich aqueous extracts using integrated in vitro, in vivo, and in silico approaches. HPLC analysis, based on comparison with authentic standards, identified gallic acid, hydroxybenzoic acid, caffeic acid, p-coumaric acid, rutin, quercetin, and catechin in both extracts; syringic acid was detected only in C. villosus, whereas salicylic acid was specific to C. laurifolius. In pancreatic alpha-amylase inhibition assays, IC50 values were 125.73 +/- 3.23 mu g/mL and 113.10 +/- 2.14 mu g/mL, respectively. In alloxan-induced diabetic rats (n = 6 per group), daily oral administration of 500 mg/kg for 28 days significantly reduced fasting blood glucose from day 7 onward (P < 0.05), with final decreases of 47.07 % and 50.95 %, compared to 41.75 % in the glibenclamide group. Improvements in lipid profile and reductions in ASAT, ALAT, creatinine, and urea were observed. No acute toxicity was detected at 2000 mg/kg. Molecular docking supported alpha-amylase inhibition as a contributing mechanism. These findings indicate significant antidiabetic potential of both extracts and support further pharmacological investigation.

This study describes the synthesis of a new series of 2,4,5 trichlorobenzenesulfonate structural class dihydrothiazoles and assesses the potential of the compounds as antiepileptic drugs using in vivo methods, network pharmacology, molecular docking, and DFT computational methods. Ten compounds 3(a-j) were synthesized and characterized, and their anti-seizure effects were evaluated on the standard seizure models. In vivo anticonvulsant activity was explored in the 6 HZ corneal stimulation model. Compound 3c showed complete protection, with return to normal behavior in less than 10 seconds post stimulation. The rest of the compounds exhibited 25% (3a), 50% (3d), 75% (3f), and 75% (3j) protection, respectively. In the pentylenetetrazole (PTZ) chemoconvulsant model, compound 3c at 150 mg kg-1 showed complete protection from death and hind limb extension. None of the animals showed seizure activity for 30 minutes post-administration. In the in silico molecular docking, compound 3c showed the greatest anticonvulsant activity among the synthesized compounds. Compound 3c had a binding affinity of -9.7 kcal mol-1, while the co-crystallized reference ligand had -6.7 kcal mol-1 which indicates a direct correlation between binding score and experimental anticonvulsant activity. Based on both in vivo and in silico findings, compound 3c emerged as the most important candidate, demonstrating superior anti convulsant activity across multiple seizure models. These results underscore the capability of the newly synthesized 2, 4, 5-trichlorobenzenesulfonate based dihydrothiazoles as promising scaffolds for the development of new antiepileptic drugs.

Glycine N-Methyltransferase (GNMT) has emerged as a potential drug target due to its pivotal role in pancreatic cancer development. This study utilized an integrated computational pipeline to identify promising novel GNMT inhibitors. The study was initiated by selecting overexpressed genes from microarray datasets, from which the five most overexpressed genes across the datasets were identified for further analysis: Albumin, Aquaporin 8, TMED6, Tex11 and GNMT. Three structurally diverse compound libraries, the FDA-approved ASINEX anticancer library, the comprehensive marine natural products database (CMNPD) and the Cambridge library, underwent extensive structure-based virtual screening via a molecular docking protocol, resulting in the selection of the top nine lead compounds, three from each library. The compounds are ASINEX - AAM_10789997, AEM_12453662 and ASN-12712084, while CMNPD - CMNPD4126, CMNPD4356 and CMNPD4327 and Cambridge - RAPAMYCIN, EVEROLIMUS and AZD2281. Their binding affinities were below-8 kcal/mol, suggesting stronger interaction and stability of GNMT-ligand complexes. Density Functional Theory (DFT) results have shown the stability and reactivity of these compounds. The selected lead compounds demonstrated a favorable pharmacokinetic profile, fulfilling the Lipinski Rule 5 criteria. Furthermore, the study was proceeded with molecular dynamics (MD) simulation of 100 ns to identify the interaction of GMNT-ligands under a dynamic environment. The RMSD of all compounds ranged from 2.61 to 3.95 & Aring;. The post-simulation analysis, conducted with the aim of gaining a deeper insight into protein-ligand complexes, included principal component analysis (PCA), hydrogen bonding studies, secondary structure studies and salt bridge analysis. Furthermore, MMPB/GBSA calculations and entropy energy estimations were carried out for the validation of the energetic favorability of the selected leads. The study identified nine lead compounds with stronger interaction, structural stability and a promising pharmacokinetics profile, highlighting their potential as lead compounds for further development. Nevertheless, additional wet lab investigations are necessary to evaluate these drugs' potential to combat cancer.

Sulfathiazole-based Schiff Bases (SBs) have fascinated science with their broad-spectrum pharmacological properties and potential therapeutic applications. However, their efficacy and molecular interactions require further investigation. This investigation sought to synthesize sulfathiazole-based SBs and appraise their biological properties through characterization, in vitro assays, molecular docking, density functional theory, and ADME analysis. Sulfathiazole SBs synthesized by reacting sulfathiazole with various aryl aldehydes in equimolar ratios were characterized using UV-Vis, FTIR, CHNSO, H-1 NMR, and C-13 NMR spectroscopy and assessed for antibacterial, antifungal activities, antioxidant, in vitro antidiabetic, and anti-inflammatory potential using different assays. Molecular docking, DFT calculations, and ADMET analysis were conducted to scrutinize binding affinity, stability, and pharmacokinetic properties. The synthesized SBs exhibited notable antibacterial and antifungal activity. Compound 10b demonstrated strong antioxidant potential (IC50 = 55.93 +/- 0.56 mu g/mL), while compounds 7b, 9b, and 12b showed significant antidiabetic effects. Additionally, 7b (IC50 = 53.97 +/- 0.89 mu g/mL) and 9b (IC50 = 60.22 +/- 0.81 mu g/mL) displayed superior anti-inflammatory activity. Computational studies confirmed their potential as drug candidates. The integration of biophysical and chemical approaches provides a detailed understanding of their electronic structure, stability, and intermolecular interactions with biological targets. These results establish a strong foundation for further preclinical investigations, advancing their potential applications in drug discovery and development.

This study investigates the chemical composition, antioxidant, and anti-inflammatory effects of Cladanthus mixtus (L.) Chevall. flower essential oil (CMEO). Gas Chromatography-Mass Spectrometry (GC-MS) analysis allowed for the identification of 29 compounds representing 92.73% of the total oil. The major constituent was (E)-2-Methylbut-2-en-1-yl methacrylate (32.62. Antioxidant activity yielded IC50 values of 566 ±7 µg/mL for DPPH, 491 ± 10 µg/mL for ABTS, and an EC50 of 235 ± 12 µg/mL for FRAP. These results demonstrate significant radical scavenging and reducing potentials compared to BHT (147 ±2 µg /mL for DPPH) and ascorbic acid (201 ± 5 µg/mL for ABTS). The anti-inflammatory effects of CMEO were assessed through in vitro models, revealing IC50 values for BSA denaturation, heat-induced, and hypotonicity-induced hemolysis tests at 508.6 ± 11, 456.4 ± 9, and 589 ±7 µg/mL, respectively. These values were compared against standards such as Diclofenac sodium (IC50 = 265.6 ±7 µg/mL) and Indomethacin (IC50 = 121.3 ±6 µg/mL). Molecular docking studies provided further insights into the bioactivity of β-Caryophyllene, humulene, and caryophyllene oxide, which showed strong interactions with inflammatory mediators, including TNF-α, COX1, COX2, and 5-LOX enzymes. These findings highlight CMEO as a potential source of natural antioxidant and anti-inflammatory compounds.

The current study discusses the eco-friendly synthesis of copper oxide nanoparticles (CuO NPs) using an aqueous extract of Cucumis Sativus (cucumber) as the stabilizing agent. After characterization using spectroscopic techniques such as UV/Vis spectroscopy, FTIR, SEM, EDX, and XRD, CuO NPs were evaluated for antibacterial, wound-healing, and photocatalytic activity. UV/Vis analysis revealed a peak at 290 nm due to surface plasmon resonance (SPR), with an energy band gap of 4.18 eV. The successful synthesis of CuO NPs was confirmed from the FTIR band (594 cm-1) due to the copper-oxygen bond vibrations. SEM analysis revealed hexagonal plate-like and irregularly shaped NPs. Energy dispersive x-ray spectroscopy revealed Cu (43.83%) and O (28.44%) as the main elements. x-ray diffraction showed a monoclinic phase with a face-centred cubic structure and a mean crystallite size of 29.55 nm. Gram-positive (B. subtilis) and Gram-negative (E. coli) bacterial strains are more susceptible to CuO NPs than the cucumber extract. Both neomycin (15 mg/kg) and CuO NPs (5 mg/kg) healed the wound quickly. CuO NPs under solar irradiation efficiently degraded dyes such as methylene blue (94.4%), methyl orange (91.07%), and congo red (79.31%) within two hours. Thus, CuO NPs could be effectively used for biomedical and environmental applications.

A series of five novel Schiff bases (SBs) was synthesized via condensation of substituted aryl aldehydes with sulfachloropyridazine (SCPZ) and fully characterized by UV-Vis, FTIR, 1H/13C NMR, and CHNS elemental analyses. Experimental vibrational frequencies showed good agreement with density functional theory (DFT) calculations, supporting structural validity. Geometry optimization and electronic properties were computed at the B3LYP/6-311G++(d,p) level. Frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) analyses identified key reactive regions governing intermolecular interactions. Biological evaluation revealed enhanced antimicrobial activity of several derivatives compared to SCPZ, particularly against Klebsiella pneumoniae and Streptococcus agalactiae (MIC = 50 µg/mL). Compound 1a exhibited notable antioxidant activity and moderate α-amylase and α-glucosidase inhibition, indicating possible antidiabetic potential. Compound 5a demonstrated significant anti-inflammatory activity (IC50 = 65.91 µg/mL), comparable to diclofenac sodium (IC50 = 64.15 µg/mL). Molecular docking supported these findings, showing favorable binding affinities of 1a (−5.5 kcal/mol) and 5a (−5.6 kcal/mol) toward antibacterial (PDB ID: 5OJ0) and anti-inflammatory (PDB ID: 5QVD) targets, respectively. The integration of synthetic chemistry, quantum chemical calculations, biological screening, and in silico modeling highlights these SCPZ-derived SBs as promising multifunctional therapeutic candidates, warranting further pharmacological investigation.

A series of naphthalene-2-yl 5-bromofuran-2-carboxylate (5a-5h) was synthesized using a palladium-catalyzed approach. The in vivo experiments and in silico studies were used to assess the anticonvulsant potential of the synthesized library of compounds. We tested the in vivo anticonvulsant activity using the acute 6 Hz model and pentylenetetrazol (PTZ) seizure models, antiepileptic potential of compounds 5a and 5g were comparable to the standard drug levetiracetam The molecular docking studies validated the in vivo experiment' result showing that all 5a, 5g, 5b, 5e, and 5f are potential antiepileptic agents for the GABA-A receptor and synaptic vesicle protein 2A (SV2A) protein, and their compliance to Lipinski's rule of five as well as their computed CNS penetration potential suggest their potential novel anticonvulsant properties.

The search for safer, natural alternatives to synthetic colourants has highlighted type of polyphenol, specifically acting as a subclass of natural plant phenolic compounds, trans-stilbenes, present in sources like berries and grapes, for their potential as colouration and antioxidant properties. In this study, five classes of trans-stilbene derivatives were designed by substituting electron-donating groups and electron-withdrawing groups based on the push-pull mechanism. Their electronic and spectroscopic properties in gas phase and solvents (PCM) were evaluated using density functional theory. UV/Vis absorption spectrum was found to be closely aligned with the scarcely available experimental data. TD-DFT, natural transition orbitals (NTOs) and electron-hole correlation plots showed charge transfer characteristics and excitation behaviour. Among all designed candidates, DMA-5 exhibited the smallest HOMO-LUMO gap (2.38 eV in water), highest dipole moment (15.5 D), and strong ICT character (q(CT) approximate to 0.6 e), confirming efficient charge transfer and colour intensity, thus displaying superior electronic performance and demonstrating a clear twisted intramolecular charge transfer (TICT) mechanism. These findings provide valuable insights into the rational design of new trans-stilbene-based chromophores as natural colourants and potential applications in biomedical, pharmaceutical, cosmetics, and food industries.

Cannabis sativa L. has a long history of use in traditional medicine. This study investigates the phytochemical composition and biological activities of the Moroccan "Beldiya" variety. The phytochemical profile was assessed by quantifying polyphenols, flavonoids, and tannins, while Gas Chromatography-Mass Spectrometry (GC-MS) was applied to identify major bioactive compounds, including Delta(9)-tetrahydrocannabinol (Delta(9)-THC), cannabidiol (CBD), and alpha-linoleic acid. The antimicrobial potential of extracts from different plant organs (flowers, leaves, stems, and seeds) was tested against four bacterial and four fungal strains. The flower extract showed the strongest antimicrobial effect. In addition, the extracts were evaluated for anti-inflammatory activity using the bovine serum albumin (BSA) denaturation assay and for alpha-amylase inhibitory activity. The highest anti-inflammatory effect was observed in the flower extract (IC50 = 472.7 +/- 11 mu g/mL),whereas the leaf extract exhibited the most potent alpha-amylase inhibition (IC50 = 138 +/- 5 mu g/mL). Molecular docking analyses further confirmed the inhibitory potential of the identified compounds against human pancreatic alpha-amylase and cyclooxygenase-2 (COX-2). Overall, the findings suggest that C. sativa L. "Beldiya" represents a valuable source of bioactive molecules with significant pharmacological potential, meriting further in vivo studies to clarify its therapeutic applications.

A new series of 6-hydroxychromone-based thiosemicarbazones 4(a-p) was synthesized and assessed for their antidiabetic (α-Glucosidase and α-Amylase inhibition) as well as antioxidant (2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2´-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)) activities. Among the synthesized compounds, compound 4k (IC50 = 1.18 ± 0.19 µg/mL) emerged as the promising α-Glucosidase inhibitor, significantly outperforming the reference drug Acarbose (IC50 = 7.33 ± 0.13 µg/mL). For α-Amylase inhibition, compound 4 g (IC50 = 13.61 ± 2.04 µg/mL) demonstrated excellent activity, compared to Acarbose (IC50 = 43.15 ± 5.22 µg/mL). In antioxidant assays, compound 4o (IC50 = 15.30 ± 1.70 µg/mL) exhibited the strongest DPPH radical scavenging effect, and compound 4 g (IC50 = 6.06 ± 0.15 µg/mL) showed the highest ABTS scavenging activity, surpassing the standard antioxidant Trolox (IC50 = 30.20 ± 5.14 & 18.19 ± 2.47 µg/mL, respectively). Remarkably, these derivatives showed greater efficacy compared to standard inhibitors, underscoring their promise as novel candidates for antidiabetic and antioxidant drug development. Molecular docking analysis demonstrated strong binding and critical interactions within the enzyme active sites. MD simulations confirmed the stability of 4k-α-Glucosidase and 4 g-α-Amylase, with RMSD values below 3.6 Å, low RMSF (< 2.8 Å) at the binding site, and sustained key interactions with Phe 158 and Tyr 151, respectively. The network pharmacology further supported the findings of molecular docking and simulation analysis.

The ever-increasing need for effective therapeutic management of thyroid cancer (TC) necessitates the exploration of novel approaches for advanced drug discovery. The current study employed a robust computational pipeline integrating Machine Learning (ML) algorithms, QSAR modeling, molecular docking, molecular dynamics (MD), density functional theory (DFT), and network pharmacology to identify novel Anaplastic Lymphoma Kinase (ALK) tyrosine kinase inhibitors. An initial library of 3546 compounds from the CHEMBL4247 database was systematically filtered to 578. This screening utilized Lipinski's rule of five, aided by QSAR and detailed PaDEL descriptor analysis. An ensemble ML model, specifically a Voting Classifier (VC) combining XGBoost, LightGBM, and ExtraTrees algorithms, attained high predictive accuracy (ROC-AUC = 0.99), facilitating a strong classification and prioritization of active leads. Molecular docking experiment identified five top hit ligands (60, 63, 124, 130, 204) having docking score ranging from -9.0 to -10.4 kcal/mol and also confirmed their strong binding affinities, which surpassed the native co-crystallized ligand used as a standard. Later on, ADMET studies were executed to explore their physicochemical properties. MD simulation trajectories and MM/PBSA analyses validated the notably conformational stability and favorable binding free energies of these hit complexes. Network pharmacology was incorporated to understand tentative mechanisms of action and potential off-targets, generating a protein-protein interaction (PPI) network. DFT-based frontier molecular orbital (FMO) analysis showed Ligand124 possessed the highest electrophilicity and optimal polarizability, consistent with its marked interaction stability in MD simulations. In addition, the molecular mechanisms of hit compounds against TC were elucidated using a network pharmacology approach, which revealed a compound-target network with crucial hub targets like AKT1 and TP53. Significant correlations with cancer-related pathways, such as PI3K-Akt and MAPK signaling, as well as key involvement in kinase activity, phosphorylation, and membrane signaling complexes, were observed by the enrichment analysis of the main targets. These comprehensive results imply that investigated hit compounds probably modulate the oncogenic signaling networks, especially those controlling cell survival, proliferation, and drug resistance, in order to achieve its anti-TC therapeutic actions. These findings highlight the fundamental ability of integrating ML and computational chemistry to accelerate therapeutic development for TC.

This study evaluated the antioxidant, anti-inflammatory, and analgesic properties of three varieties of Cannabis sativa L. seeds from Morocco, alongside their chemical compositions. High-Performance Liquid Chromatography with Diode Array Detection (HPLC-DAD) were employed for chemical analysis. Antioxidant activity was assessed using ABTS, TAC, and ferric reducing antioxidant power (FRAP) assays, while anti-inflammatory and analgesic effects were tested in animal models. Molecular docking targeted 5IKQ and 3RP8 enzymes based on HPLC-identified compounds. The hydroalcoholic extracts demonstrated appreciable levels of phenolics and flavonoids: total phenolic content (TPC) was 76.87 ± 0.24 mg GAE/g DW (Cric), 81.45 ± 1.37 mg GAE/g DW (Khard), and 84.96 ± 2.05 mg GAE/g DW (Beldiya), while total flavonoid content (TFC) was 3.34 ± 0.22 mg QE/g DW (Cric), 3.56 ± 0.07 mg QE/g DW (Khard), and 3.32 ± 0.12 mg QE/g DW (Beldiya).HPLC results revealed polyphenolic compounds, including Catechin, Quercetin, Ursolic acid, and Rosmarinic acid. The Beldiya variety showed the strongest antioxidant activity, with IC50 values of 0.12 ± 0.07 mg/mL (DPPH), 0.71 ± 0.01 mg/mL (ABTS), and 0.32 ± 0.04 mg/mL (FRAP). It also exhibited notable anti-inflammatory and analgesic effects at 300 mg/kg, comparable to aspirin and indomethacin. Molecular docking confirmed Quercetin, Catechin, and Rosmarinic acid as potent antioxidants, with Quercetin, Catechin, and Ursolic acid showing significant anti-inflammatory and analgesic potential. These findings underscore the therapeutic value of Cannabis sativa seeds for health applications.

Medicinal plants are effective in treating many infections. Pistacia lentiscus L., whose oil is recognized for its biological properties, is attracting growing interest in medical research. These biological properties are due to their chemical composition (CC), which various conditions, like climate, can affect. P. lentiscus EOs biological properties from December, May, and August were investigated in vitro; gas chromatography-mass spectrometry (GC-MS) helped analyse their CC. Autodock Vina was used for molecular docking and SwissADME was used for ADMET analysis. The Eos of P. lentiscus leaves collected in December showed a remarkable presence of β-caryophyllene and β-myrcene. May Eos, α-pinene dominated, while August Eos, β-pinene, and D-limonene were predominant. The biological activity of Eos from P. lentiscus collected in August was highest compared to other periods. During this time (August), the leave’s Eos showed significant antibacterial, antioxidant, and anti-inflammatory activity. The computational molecular docking and ADMET results align with experimental evidence, lending scientific validation to the traditional medicinal uses of the plants from which these compounds were derived. These results provide valuable information on the seasonal dynamics of the CC of P. lentiscus Eos and underline the importance of taking environmental factors into account in studies of metabolite biosynthesis.

tThe present research verified the presence of important phytochemicals in the dichloromethane extract of Y. elephantipes Regel roots through qualitative screening, GC-MS analysis, and evaluation of antioxidant and anti-inflammatory potential. Phytochemical analysis confirmed flavonoids, phenols, saponins, and tannins. GC-MS detected 41 components, including benzaldehyde 2,4-dinitrophenyl hydrazone (100%), heptanoic acid docosyl ester (83.01%), phthalic acid benzyl isobutyl ester (77.41%), stigmasterol (23.37%), and cholesterol (22.04%). Antioxidant activity was determined by hydrogen peroxide and ferrous reducing assays. The extract showed antioxidant activity increased in concentration-dependent manner with 67.94 ± 1.04% inhibition in the hydrogen peroxide assay and 71.51 ± 0.69% in the ferrous reducing assay, compared to ascorbic acid 85.14 ± 0.82% and 86.75 ± 1.05%, respectively. The extract exhibited significant anti-inflammatory activity (55.04 ± 2.3%, IC50 = 29.2 ± 2.4 µg/ml) via the ROS method, compared to ibuprofen (73.20 ± 1.7%, IC50 = 11.2 ± 1.9 µg/ml). Molecular docking explored ligand-target interactions, while SwissADME predicted ADME properties. These findings highlight Y. elephantipes as a source of phytochemicals with potential antioxidant and anti-inflammatory applications for oxidative stress and inflammatory conditions..