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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Synthesis and antihypoxic activity of 2-amino-1-aryl-5-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1H-4,5-dihydropyrrole-3-carboxylic acid derivatives

Russian Chemical Bulletin, Journal Year: 2025, Volume and Issue: 74(4), P. 1138 - 1144

Published: April 1, 2025

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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Machine Learning Techniques for Predicting Drug-Related Side Effects: A Scoping Review

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(6), P. 795 - 795

Published: June 17, 2024

Background: Drug safety relies on advanced methods for timely and accurate prediction of side effects. To tackle this requirement, scoping review examines machine-learning approaches predicting drug-related effects with a particular focus chemical, biological, phenotypical features. Methods: This was in which comprehensive search conducted various databases from 1 January 2013 to 31 December 2023. Results: The results showed the widespread use Random Forest, k-nearest neighbor, support vector machine algorithms. Ensemble methods, particularly random forest, emphasized significance integrating chemical biological features Conclusions: article considering variety features, datasets, learning algorithms Forest best performance combining improved prediction. suggested that techniques have some potential improve drug development trials. Future work should specific feature types, selection techniques, graph-based even better

Language: Английский

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“In-Water” Three-Component One-Pot Reaction for the Facile Synthesis of Densely Functionalized 2,3-Dihydro-1H-pyrrol-2-ols and Mechanistic Insight

ACS Sustainable Chemistry & Engineering, Journal Year: 2024, Volume and Issue: 12(35), P. 13336 - 13351

Published: Aug. 22, 2024

An environmentally friendly multicomponent reaction strategy for the synthesis of functionally rich all-carbon substituted 2,3-dihydro-1H-pyrrol-2-ols "in-water" at room temperature has been reported. Water plays an indispensable role in presence readily available catalytic surfactants sodium dioctylsulfosuccinate and dodecyl sulfate to effectuate transformation, as proved by inferior results obtained organic solvents. A wide display substrate scope functional group compatibility permits diversity generation a mild operationally simple fashion. High product yields, fast rate, recoverability/recyclability catalysts, high TON/TOF, ease purification final products filtration, AE values, excellent E-factor count with score low possible highlight "greenness" this approach. Feasibility "gram-scale" synthetic elaboration offer notable advantages. The mechanistic understanding intercepting labile "imine" intermediate realized through sequence imine formation Mannich-type followed intramolecular N-cyclization.

Language: Английский

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New Class of Thienopyridines: Design, Synthesis, Antimicrobial Activity and Molecular Docking Study

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140741 - 140741

Published: Nov. 14, 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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