Comprehensive Metabolite Profiling and Evaluation of Anti-nociceptive and Anti-inflammatory Potencies of Nypa fruticans (Wurmb.) Leaves: Experimental and In-Silico Approaches.

Heliyon, Journal Year: 2025, Volume and Issue: 11(3), P. e42074 - e42074

Published: Jan. 21, 2025

Globally, inflammation and pain are among the most prevalent health issues. The use of medicinal plants to alleviate these conditions is growing. This study comprehensively investigated analgesic anti-inflammatory properties ethyl-acetate extract Nypa fruticans (EENF) leaves, traditionally used in folk Medicine. High-performance liquid chromatography (HPLC) gas chromatography-mass spectroscopy (GC-MS) were employed identify phytochemicals EENF. In vitro antioxidant studies conducted determine antioxidative Formalin-induced paw edema assay was assess in-vivo activity whereas; acetic acid-induced writhing test, hot plate tail immersion test performed evaluate vivo anti-nociceptive effects. identified compounds subsequently evaluated by computational against cyclooxygenase-2 enzyme. EENF demonstrated significant both DPPH scavenging (IC50: 105.18 μg/mL) reducing power (RC50:1752.76 μg/mL). assay, exhibited highest (50.39 % 67.72 %) inhibition at fourth hour 200 400 mg/kg body weight, accordingly. Moreover, all modulation (p < 0.001) a dose-dependent manner. Among, 23 phytocompounds, promising ones determined be potential agents through molecular docking ADME/T analysis. Molecular dynamics simulations (MDS) confirmed stability protein-ligand complexes. Two phytochemicals, (-) Epicatechin (CID 72276) Quercetin 5280343), outperformed standard drug, diclofenac sodium, MDS studies. Both experimental in-silico have scientifically verified traditional treating inflammatory disease. Overall, possess excellent as natural lead for COX-2 inhibition. Further research, including pure compound isolation biomolecular studies, needed understand underlying mechanisms activities.

Language: Английский

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Indisputable roles of different ionic liquids, deep eutectic solvents and nanomaterials in green chemistry for sustainable organic synthesis

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 399, P. 124469 - 124469

Published: March 13, 2024

Language: Английский

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Evaluation of broad-spectrum antibacterial efficacy of quercetin by molecular docking, molecular dynamics simulation and in vitro studies

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100501 - 100501

Published: Feb. 2, 2024

This study aims to determine the antibacterial efficacy of a bioactive phytochemical quercetin (QUR), compared reference antibiotic ciprofloxacin (CIP), using in vitro and silico approaches. Following molecular docking, QUR showed strong affinity druggable targets from bacteria: Sortase B, Toxic Shock Syndrome Toxin-1, Multidrug Efflux Pump AdeJ LasR, with binding energies -6.9 – -10.3 kcal/mol. CIP displayed -7.3 -7.4 kcal/mol against target proteins. had stronger MEPJ (binding energy: -8.1 kcal/mol) LasR kcal/mol), having kcal/mol, respectively. Molecular dynamics simulation validated formation complex QUR, which was energetically more stable LasR-CIP complex. Disc diffusion method, nutrient agar medium, demonstrated activity both gram-negative (Acinetobacter baumannii, Escherichia coli, Pseudomonas aeruginosa) gram-positive (Staphylococcus aureus, Streptococcus pneumonia) bacteria zone diameter inhibition 10 23 mm 7 21 mm, synergistic effect, growth inhibitory index (GII) values 0.65 1.15, combined PIP. QUR-CEF combination synergy E. P. aeruginosa, S. pneumoniae GIIs 0.60 0.73. Pharmacokinetics studies through for revealed acceptable parametric values, comparable that CIP. Thus, current integrated analysis authenticated as lead molecule combat bacterial infections, alone or conventionally used antibiotics (PIP CEF). For further validation our results, clinical experiments are suggested.

Language: Английский

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Nutritional immunological effects and mechanisms of chemical constituents from the homology of medicine and food

Phytochemistry Reviews, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 2, 2024

Language: Английский

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ADMET Prediction Compounds of Polar Extract Curcuma rhizoma

Jurnal Indah Sains dan Klinis, Journal Year: 2025, Volume and Issue: 5(3), P. 01 - 08

Published: Jan. 28, 2025

The pharmacokinetic and metabolic profiles of polar extract compounds from Curcuma rhizoma were evaluated using ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions. Most exhibited high gastrointestinal (GI) absorption, with the exception D-glucose, citric acid, terpenoids such as alpha-pinene zingiberene, which demonstrated low highlighting potential challenges for systemic bioavailability. Blood-brain barrier (BBB) permeability was observed in lipophilic like xanthorrhizol, bisdemethoxycurcumin, terpenoids, suggesting their CNS-targeted therapies, while compounds, including most curcuminoids, non-permeant. D-glucose only compound identified a P-glycoprotein (Pgp) substrate, indicating minimal efflux-related limitations other compounds. Selective cytochrome P450 (CYP) enzyme inhibition detected interactions multi-drug contexts. Promising therapeutic candidates include curcuminoids non-BBB-permeant low-absorbing may require formulation strategies or alternative applications. These findings provide valuable insights into pharmacological optimization offering foundation further research drug discovery development.

Language: Английский

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Medicinal Chemistry of Khellin and Its Synthetic Derivatives: Progress and Future Potential in Drug Discovery

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(7)

Published: Feb. 1, 2025

Abstract Khellin (1) is a natural furanocoumarin found in Ammi visnaga majus, renowned for its abundance of biological activities various physiological conditions, including tumors, bacterial infections, inflammation, viral fibrosis, obesity, respiratory disease, and diabetes. Based on extensive site‐selective chemical modifications 1 , new entities (NCEs) with enhanced bioavailability, potency, pharmacokinetics, druggability have been developed over the years. Furthermore, mechanisms action at molecular cellular level thoroughly investigated conjunction preclinical studies. In this article, we present medicinal chemistry derivatives diverse drug discovery efforts covering period from 2015 to present. We also elucidated future perspectives, challenges, limitations. posit that review will elucidate areas where can be more beneficial identifying hits leads enhance knowledge regarding therapeutic applications.

Language: Английский

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Integrating alternative therapies in overcoming chemotherapy resistance in tumors

Molecular Biology Reports, Journal Year: 2025, Volume and Issue: 52(1)

Published: Feb. 17, 2025

Language: Английский

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Integrating real-world problems into chemistry curricula: Enhancing relevance and student engagement

Forum for education studies., Journal Year: 2025, Volume and Issue: 3(2), P. 2177 - 2177

Published: April 2, 2025

Chemistry education plays a pivotal role in fostering scientific literacy and addressing global challenges. However, traditional curricula often fail to connect abstract concepts real-world applications, leading disengagement among students. This study examines how integrating problems into chemistry enhances student engagement prepares them address pressing Grounded constructivist, contextual, situated learning theories, the paper presents actionable teaching strategies, including problem-based case studies. These strategies contextualize chemical principles within issues such as climate change, sustainable energy, public health. The also addresses practical challenges implementation, resource limitations, curricular rigidity, assessment complexities, offers mitigation leveraging digital tools industry partnerships. Empirical evidence highlights effectiveness of these methods improving conceptual understanding, critical thinking, interdisciplinary collaboration. By aligning with contemporary practices needs, this advocates for transformative shift pedagogy, ensuring students develop skills, capacity navigate complex

Language: Английский

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Molecular docking, QSAR, and ADME studies of some pyrrolo[1, 2-a] benzimidazole-based quinones as novel topoisomerase 2 beta (TOP2β) inhibitors

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100479 - 100479

Published: Jan. 27, 2024

In recent years, selective topoisomerase II inhibitors have drawn interest in the development of novel antitumor compounds to an extraordinary degree. As potent inhibitors, pyrrolo[1, 2-a]-benzimidazole quinones with a 6-aziridinyl group (PBIs) and 6-acetamido (APBIs) been developed. Quantitative structure-activity relationships (QSAR) analysis comprises multivariate GA-MLR (Genetic Algorithm-Multilinear Regression) model adequate statistical performance (R2: 0.92, Q2LMO: 0.86, etc.). QSAR (Quantitative Structure Activity Relationships) modelling, Py Descriptors were cast off envisage anticancer potential for set Pyrrolo [1, having (APBIs). The docking results 12 scaffolds revealed that namely 6 (binding affinity -8.225 kcal/mol), 1 -7.8466 5 -7.8814 23 -7.8101 kcal/mol) found possess highest binding receptor. Furthermore, A post-authorization safety study prediction (PASS) discovered may act as inhibitors. Finally, ADME investigation reveals compound 33 6, 5, 1, lead-like candidate cancer treatment.

Language: Английский

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Antiseptic Functions of CGK012 against HMGB1-Mediated Septic Responses

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(5), P. 2976 - 2976

Published: March 4, 2024

High mobility group box 1 (HMGB1), a protein with important functions, has been recognized as potential therapeutic target for the treatment of sepsis. One possible mechanism this is that inhibiting HMGB1 secretion can exert antiseptic effects, which restore integrity vascular barrier. (7S)-(+)-cyclopentyl carbamic acid 8,8-dimethyl-2-oxo-6,7-dihydro-2H,8H-pyrano[3,2-g]chromen-7-yl-ester (CGK012) newly synthesized pyranocoumarin compound could function novel small-molecule inhibitor Wnt/β-catenin signaling pathway. However, no studies have yet determined effects CGK012 on We investigated to attenuate excessive permeability induced by and enhance survival rates in mouse model sepsis reduced levels following lipopolysaccharide (LPS) treatment. In both LPS-stimulated human endothelial cells exhibiting septic symptoms due cecal ligation puncture (CLP), we assessed proinflammatory tissue damage biomarkers indicators permeability. was applied after induction exposed LPS CLP-induced effectively mitigated suppressed release, resulting improved stability, decreased mortality, enhanced histological conditions conclusion, our findings indicate mice diminished release increased rate, suggesting its pharmaceutical intervention

Language: Английский

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