Ultrasonic synthesis, characterization, DFT and molecular docking of a biocompatible Zn-based MOF as a potential antimicrobial, anti-inflammatory and antitumor agent

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

Published: Sept. 23, 2024

Language: Английский

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Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

PLoS ONE, Journal Year: 2025, Volume and Issue: 20(1), P. e0313094 - e0313094

Published: Jan. 7, 2025

Breast cancer remains a significant challenge in oncology, highlighting the need for alternative therapeutic strategies that target necroptosis to overcome resistance conventional therapies. Recent investigations into natural compounds have identified 8,12-dimethoxysanguinarine (SG-A) from Eomecon chionantha as potential inducer. This study presents first computational exploration of SG-A interactions with key necroptotic proteins—RIPK1, RIPK3, and MLKL—through molecular docking, dynamics (MD), density functional theory (DFT), electrostatic (MEP) analyses. Molecular docking revealed exhibited stronger affinity MLKL (-9.40 kcal/mol) compared co-crystallized ligand (-6.29 kcal/mol), while its RIPK1 (-6.37 RIPK3 (-7.01 was lower. MD simulations further demonstrated stability within site, RMSD values stabilizing between 1.4 3.3 Å over 300 ns, indicating consistent interaction pattern. RMSF analysis indicated preservation protein backbone flexibility, average fluctuations under 1.7 Å. The radius gyration (Rg) results value ~15.3 across systems, confirming role maintaining integrity. Notably, maintains two critical H-bonds active site MLKL, reinforcing interaction. Principal component (PCA) reduction MLKL’s conformational space upon binding, implying enhanced stabilization. Dynamic cross-correlation map (DCCM) induced highly correlated motions, reducing internal ligand. MM-PBSA binding efficacy SG-A, free energy -31.03 ± 0.16 kcal/mol against surpassing control (23.96 0.11 kcal/mol). In addition, individual residue contribution highlighted interactions, ARG149 showing (-176.24 MLKL-SG-A complex. DFT MEP studies corroborated these findings, revealing electronic structure is conducive stable characterized by narrow band gap (~0.16 units) distinct favourable induction. conclusion, has emerged compelling inducer breast therapy, warranting experimental validation fully realize potential.

Language: Английский

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Computational Insight of Oleracone L, Portulacatone B, and Portulacatal from Portulaca oleracea L. as Potential Anticholinesterase Inhibitors for Alzheimer’s

Processes, Journal Year: 2024, Volume and Issue: 12(7), P. 1456 - 1456

Published: July 12, 2024

Alzheimer’s disease, characterized by a decline in cognitive functions, is frequently associated with decreased levels of acetylcholine due to the overactivity acetylcholinesterase (AChE). Inhibiting AChE has been key therapeutic strategy treating yet search for effective inhibitors, particularly from natural sources, continues their potential fewer side effects. In this context, three new alkaloids—oleracone L, portulacatone B, and portulacatal—extracted Portulaca oleracea L., have recently shown promising anticholinesterase activity vitro. However, no experimental or computational studies explored binding potential. This study represents first comprehensive silico analysis these compounds, employing ADME prediction, molecular docking, dynamics simulations, MM-PBSA calculations assess The drug-likeness was evaluated based on Lipinski, Pfizer, Golden Triangle, GSK rules, all alkaloids meeting criteria. profiles suggested that can effectively cross blood–brain barrier, critical requirement treatment. Molecular docking revealed oleracone L had highest affinity (−10.75 kcal/mol) towards AChE, followed portulacatal demonstrating significant interactions crucial enzyme residues. simulations over 200 ns confirmed stability interactions, RMSD values below 2 Å complexes, indicating stable throughout simulation period. RMSF radius gyration analyses further corroborated minimal impact enzyme’s overall flexibility compactness. Moreover, provided additional support efficacy, showing most favorable energy, could be superior inhibitor, potentially its stronger more consistent hydrogen bonding electrostatic compared other studied alkaloids. These findings highlight efficiency viability as suggesting they candidates disease underscores importance validation through vitro vivo experiments confirm predictions.

Language: Английский

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Synergistic anti-inflammatory and anti-tb effects of Au-Pt-Cu nanofluids: experimental and computational insights

Future Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 18

Published: March 21, 2025

Aims To explore the potent anti-inflammatory and anti-tuberculosis potential of novel trimetallic Au-Pt-Cu nanofluids.

Language: Английский

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Synthesis, characterization and bioactivity of new pyridine-2(H)-one, nicotinonitrile, and furo[2,3-b]pyridine derivatives

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: July 16, 2024

Language: Английский

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Exploring the Anticancer Potential of Furanpydone A: A Computational Study on its Inhibition of MTHFD2 Across Diverse Cancer Cell Lines

Cell Biochemistry and Biophysics, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 7, 2024

Language: Английский

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Synthesis, antimicrobial, antioxidant, tyrosinase inhibitory activities, and computational studies of novel chromen[2,3-c]pyrazole derivatives

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 2, 2024

Language: Английский

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Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile

Zeitschrift für Physikalische Chemie, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 31, 2025

Abstract A novel crystal of the pyridine derivative is 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1- isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile (AHMIPC). It has been synthesized and studied by computational experimental methods. We conducted quantum chemical investigation using DFT calculations that employed two different basis sets. The molecule under review’s potential energy distribution (PED) was determined VEDA4 analysis. study’s findings have correlated to observed FT-IR FT-Raman spectra. Nuclear magnetic resonance (NMR) molecule’s carbon ( 13 C) proton 1 H) shifts. looked at Local Orbital Locator (LOL) Electron Localization Function (ELF) methods figure out how many electrons were in chemical’s bonding anti-bonding regions. reduced density gradient (RDG) provided further characterization non-covalent interactions (NCI). estimated ultraviolet (UV) visible spectrum time-dependent (TD) method, demonstrated changes electronic structure involved compound’s gaseous phase comparing stability redistribution charges evaluated through Natural Bond (NBO) studies. comprehensive MEP for title carried calculations. Reports are made on HUMO-LUMO gap other properties. biological activities AHMIPC compound supported Bioactivity Score, Drug-Likeness, ADMET studies, which also sparked interest developing it as a viable candidate. pharmacokinetics drug ability flawless. Using molecular docking analysis investigate antineoplastic (solid tumour) activity, found can function potent lung cancer inhibitor.

Language: Английский

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Targeted Colon Cancer and Chemotherapeutic Through Metal Glycoconjugates: Design, Synthesis, Molecular Docking, and DFT Investigations

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 7, 2025

ABSTRACT To advance our study on the GLUT's glucose recognition binding site and enhance effectiveness of targeted anticancer compounds based encouraging findings, glycogenated metal complexes have shown promise in combating colon cancer (HCT‐116) through salicylaldehyde‐D‐glucosamine Schiff base(H 2 L), we proceed with research utilizing various cell lines different ions known for their potent effect. Newly synthesized formulae Zn (HL) , (CH 3 ) Sn(HL) [Ru(L)(HL)H O].H O are directed against two (HCT‐116 Caco‐2). Different characterization techniques used to confirm structures. DFT was structurally optimize compounds. The particle size distribution performed all chelates. All revealed remarkable activities especially ligand Ru (III) complex recording IC 50 values 21.73 μg/mL HCT‐116 49.53 Caco‐2 lines, respectively. results showed that can attract sugar‐conjugated efficiency its confirmed evaluation GSH, SOD, MDA, NO, LDH levels. high affinity glycoconjugates DNA explored using electrophoresis. Additionally, chelates significant antimicrobial activity. (II) bactericidal activity strain Helicobacter pylori . docking simulation explore active amino acids participate biological interaction.

Language: Английский

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Synthesis, Characterization, DFT, TEM, Anticancer, Antibacterial, and Electrical Properties Studies of Novel VO(II), Cu(II), Ru(III), and Ag(I) Complexes With Hydrazone Derivatives

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(3)

Published: Feb. 24, 2025

ABSTRACT Four new VO(II), Cu(II), Ru(III), and Ag(I) chelates were created from the ligand, 2‐(phenylglycyl)‐N‐(p‐tolyl)hydrazine‐1‐carbothioamide(H 2 L). The structures of compounds investigated using analytical spectroscopic techniques supported by theoretical DFT study. In addition, all exhibited strong anticancer effects against liver (Hep‐G2), breast (MCF‐7), colon (HCT‐116) human cancer cell lines. VO(II) complex observed greatest activity with IC 50 reached to 14, 19, 20 μM Hep‐G2, MCF‐7, HCT‐116 lines, respectively. Molecular docking confirmed resulted results. Also, microbial growth inhibition S. pyogenes E. coli organisms. transmission electron microscope (TEM) demonstrated that pure ligand's particle size decreased when it formed complexes various metals. electrical examination involved measuring their conductivity dielectric characteristics explore application in devices.

Language: Английский

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