Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141436 - 141436

Published: Jan. 1, 2025

Language: Английский

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Metabolic profiling and antidiabetic potential of Oedogonium angustistomum, Ulothrix variabilis, and Mougeotia pulchella and their peptides targeting α-amylase and α-glucosidase: In vitro and in silico approaches

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 140877 - 140877

Published: Feb. 1, 2025

Language: Английский

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Bio-fabrication of Cichorium intybus L. root aqueous extract mediated ZnO nanoparticle (CIRAE-ZnO NP) for its promising therapeutic applications

Green Chemistry Letters and Reviews, Journal Year: 2025, Volume and Issue: 18(1)

Published: April 11, 2025

Language: Английский

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Repurposing Non‐Nucleosidic Reverse Transcriptase Inhibitors (NNRTIs) to Overcome EGFR T790M‐Mediated Acquired Resistance in Non‐Small Cell Lung Cancer

Journal of Cellular Biochemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

ABSTRACT This study investigates the repurposing potential of non‐nucleosidic reverse transcriptase inhibitors (NNRTIs), specifically Rilpivirine and Etravirine, as L858R/T790M tyrosine kinase for addressing acquired resistance in non‐small cell lung cancer (NSCLC). Using silico molecular docking, demonstrated a docking score −7.534 kcal/mol, comparable to established epidermal growth factor receptor (EGFR TKIs) like Osimertinib WZ4002. Molecular dynamics (MD) simulations over 200 ns revealed stability Rilpivirine–EGFR complex, with RMSD values ranging from 2.5 3.5 Å. The vitro antiproliferative assays showed that had an IC 50 value 2.3 µM against H1975 cells, while WZ4002 0.291 µM, indicating moderate efficacy. Enzymatic inhibited double mutant TK) 54.22 nM spared wild‐type EGFR TK 22.52 nM. These findings suggest Rilpivirine's therapeutic agent NSCLC mutations

Language: Английский

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Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(36)

Published: Sept. 1, 2024

Abstract Novel Quinoline‐triazole hybrid derivatives ( 9 a – l ) were designed and synthesized via click reaction methodology to develop lead compounds with good antibacterial antifungal potency. Synthetic have been characterized using 1 H NMR, 13 C mass spectrum analysis. In‐vitro activity against two gram‐positive gram‐negative strains in‐vitro three different performed for the compounds. Compounds , d i exhibited potent inhibition S. aureus ranging from MIC=12.5–50 μg/mL, c e f j C. albicans fungal MFC=250–500 μg/mL. Molecular docking study of Sterol 14α‐demethylase (CYP51) protein (PDB ID:5TZ1) tyrosyl‐tRNA synthetase ID: 1JIJ) was understand mechanism action through which these work. In silico studies Hybrid demonstrated strong hydrogen bonding π–π interactions Tyr64, Phe233, Phe228 in line co‐crystals SB‐239629 VT1161 exhibiting favorable that inhibits both bacterial strains.

Language: Английский

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GC–MS analysis, molecular docking, and pharmacokinetic studies on Dalbergia sissoo barks extracts for compounds with anti-diabetic potential

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 22, 2024

Diabetes is a metabolic condition defined by abnormal blood sugar levels. Targeting starch-hydrolyzing enzymes and Dipeptidyl Peptidase 4 (DPP-4) expressed on the surface of numerous cells one key strategies to lower risk Type-2 diabetes mellitus (T2DM). Dalbergia sissoo Roxb. bark (DSB) extracts have been reported anti-diabetic properties. This study intended scientifically validate use alcoholic hydro-alcoholic DSB for T2DM conducting preliminary phytochemical investigations, characterising potential phytochemicals using Fourier transform infrared (FT-IR) spectroscopy Gas chromatography-mass spectrometry (GC–MS) analysis followed comprehensive in-silico analysis. A qualitative evaluation indicated presence alkaloids, phenolics, glycosides, conjugated acids flavonoids. Ethanolic showed highest total phenolic content (TPC) (127.072 ± 14.08031 μg GAE/g dry extract) flavonoid (106.911 5.84516 QE /g extract). Further FT-IR also revealed typical band values associated with phenol, alcohol, alkene, alkane acid functional groups. The GC–MS identified 139 compounds, 18 which had potential. In-silico ADMET compounds 15 that Lipinski's rule demonstrated drug-like properties, as well good oral bioavailability. Molecular docking was utilised analyse their interact three targets: α-amylase, α-glucosidase, DPP-4, are crucial in managing diabetes-related problems. Docking membrane permeability test utilising PerMM platform extracts, such Soyasapogenol B Corydine, better interactions across plasma than standard drugs use. dynamics simulations selected remained stable upon interaction α-amylase. Overall, approaches it predicted contain diverse It further needs be investigated possible development formulation or drug choice treating T2DM.

Language: Английский

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In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization

Polycyclic aromatic compounds, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 26

Published: Oct. 22, 2024

Language: Английский

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Synthesis of cefixime loaded PCL/HPMC blend nanoparticles: a controlled release study and in vitro anti-bacterial evaluation

Journal of Microencapsulation, Journal Year: 2024, Volume and Issue: 41(8), P. 844 - 855

Published: Nov. 12, 2024

To enhance cefixime's effectiveness and address drug delivery challenges like concentration at the site, dose, time, present study investigated impact of polymer blends on

Language: Английский

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