Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT) DOI Open Access
Mohsen Doust Mohammadi, Hewa Y. Abdullah, Hitler Louis

et al.

Vietnam Journal of Chemistry, Journal Year: 2023, Volume and Issue: 61(4), P. 470 - 483

Published: July 21, 2023

Abstract Efficient determination of proteinogenic amino acid is great relevance, and evaluating the intrinsic interaction this interest with nanotubes play a crucial role in adsorption sensing mechanism, determining measurement index. As such, study apparently sought to examine (proline) on bare surfaces carbon boron nitride, nitride doped aluminum element nanotubes. In accordant geometric optimization, different dispersion models: PBE0, ωB97XD, M06‐2X, B3LYP‐D3(GD3BJ) were used; note that latter used only wave function analysis studies. Studies show strongest belongs (BNAl dop NT), similar more negative energy ‐0.719, ‐1.393, ‐1.001, ‐1.098eV respectively for various benchmarked functionals utilized study. Then highest strength was obtained nanotube (BNNT), at end (i.e. BNAl NT > BNNT BC 2 NNT). tandem energetic carried out suggests might be potent preferred candidate (proline molecule)among other studied nanotubes, respect their respective values

Language: Английский

Prediction of medicinal properties using mathematical models and computation, and selection of plant materials DOI

Sanjoy Singh Ningthoujam,

Rajat Nath, Satyajit D. Sarker

et al.

Elsevier eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 91 - 123

Published: Jan. 1, 2024

Language: Английский

Citations

5
Highly Selective Electrochemical Synthesis of ClO2 from Chlorite with Ti4O7 for Rapid Pollutants Degradation and Safe Disinfection DOI Creative Commons

Shengxi Zhao,

Xiang Zhang,

Minzi Liao

et al.

Fundamental Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

Citations

0
Solvents performance, experimental spectral energies interactions, excitations energies, topological and electrophilic molecular interaction studies on 4?-(bromomethyl)-[1,1?-biphenyl]-2-carbonitrile- antiphobic disorder agent DOI

G. Kanimozhi,

S. Tamilselvan,

Krishna Murthy Potla

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 391, P. 123368 - 123368

Published: Oct. 18, 2023

Language: Английский

Citations

9
Arylpiperazine Derivatives and Cancer: A New Challenge in Medicinal Chemistry DOI Open Access

Giorgia Andreozzi,

Angela Corvino, Beatrice Severino

et al.

Published: July 19, 2024

In recent decades, there has been a startling rise in the number of cancer patients worldwide, which led to an amazing upsurge development novel anticancer treatment candidates. On positive note, arylpiperazines have garnered attention research due their potential as scaffolds for developing agents. These compounds exhibit diverse array biological activities, including cytotoxic effects against cells. Indeed, one key advantages aryl piperazines lies ability interact with various molecular targets implicated pathogenesis. Here, we focus on chemical structures several arylpiperazine derivatives, highlighting anti-proliferative activity different tumor cell lines. The modular structure, and combination therapies com-pounds make them valuable candidates further preclinical clinical investigations fight cancer. This review, providing careful analysis deriva-tives applications, allows researchers refine improve potency, selectivity, pharmacokinetic properties, thus advancing therapeutic oncology.

Language: Английский

Citations

2
Acetylcholine and Butyrylcholine Esterase Inhibitory Potential of Newly Synthesized Halogenated Compounds: In Vitro, In Silico and MD Simulation DOI
Semanur Yeşilbağ, Muhammad Asam Raza,

Zeshan Ali Sandhu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 139972 - 139972

Published: Sept. 1, 2024

Language: Английский

Citations

2
Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach DOI Creative Commons
Amanda‐Lee E. Manicum, Hitler Louis, Ernest C. Agwamba

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 6, P. 100165 - 100165

Published: Jan. 20, 2023

Language: Английский

Citations

5
Synthesis and agricultural antimicrobial evaluation of new quinazoline derivatives containing both a piperazine linker and the N‐acetyl moiety DOI

Lian An,

Lan Yang,

Taisen Yan

et al.

Pest Management Science, Journal Year: 2024, Volume and Issue: 80(10), P. 5307 - 5321

Published: June 20, 2024

Abstract BACKGROUND To discover more efficient agricultural antimicrobial agents, a series of new quinazoline derivatives containing both piperazine linker and the N ‐acetyl moiety were prepared assessed for their antibacterial antifungal activities. RESULTS All target compounds characterized by 1 H 13 C NMR as well high‐resolution mass spectrometry (HRMS), chemical structure most potent compound E19 incorporating 4‐trifluoromethoxy substituent was clearly confirmed via single crystal X‐ray diffraction measurements. The bioassay results indicated that some possessed notable inhibitory effects in vitro against bacterium Xanthomonas oryzae pv. oryzicola ( Xoc ). For example, had an EC 50 (effective concentration 50% activity) value 7.1 μg/mL towards this pathogen, approximately 15‐ 10‐fold effective than commercial bactericides thiodiazole copper bismerthiazol (EC = 110.2 72.4 μg/mL, respectively). Subsequently, mechanistic studies showed likely exerted its efficacies altering cell morphology, increasing permeability bacterial cytoplasmic membrane, suppressing production extracellular polysaccharides enzyme activities (amylase cellulase), blocking swimming motility . Moreover, proteomic analysis revealed could reduce flagellar biosynthesis decrease down‐regulating expression related differential proteins. CONCLUSION Compound exhibited good potential further development bactericide candidate control © 2024 Society Chemical Industry.

Language: Английский

Citations

1
Discovery of novel fatty acid amide hydrolase (FAAH) inhibitors as anti-alzheimer agents via in-silico-based drug design, virtual screening, molecular docking, molecular dynamics simulation, DFT, and non-clinical studies DOI
Smita Jain,

R. P. Singh,

Tripti Paliwal

et al.

Pharmacology Biochemistry and Behavior, Journal Year: 2024, Volume and Issue: 247, P. 173943 - 173943

Published: Dec. 11, 2024

Language: Английский

Citations

1
A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties DOI Creative Commons
R. Vinayagamoorthy,

M. Usha Rani,

S. Kalainathan

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(36), P. 24867 - 24877

Published: Jan. 1, 2023

A novel third-order stilbazolium derivative single crystal, 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium bromide (DMSB), was fruitfully harvested using methanol as a medium, through slow evaporation technique. The solubility of the prepared DMSB powder experimentally tested at different temperatures (30 °C to 50 °C) with solvent. Single crystal X-ray diffraction analysis (SCXRD) implied that crystallized in centrosymmetric fashion (space group P21/c) monoclinic system. molecular weight element present confirmed by CHN elemental analysis. Nuclear magnetic resonance (NMR) spectroscopic study structure crystal. All functional vibrations raised from title compound were studied Fourier transform infrared spectroscopy (FTIR). From UV-visible spectrum, absorbance nature and band gap grown determined. photoluminescence exhibited an emission peak 660 nm, which is attributed red light EM spectrum. morphological characteristics characterized atomic force microscopy (AFM). Hirshfeld surface employed quantitatively explore non-covalent interactions are accountable for packing. nonlinear susceptibility determined it found be 1.6 × 10-8 esu. These favourable Z-scan results indicate good candidate applications, such photonics devices, optical computing, switches, limiting.

Language: Английский

Citations

3
Computational study on the structural features, vibrational aspects, chemical shifts, and electronic properties of 1,4-Dinitrosopiperazine-2-carboxylic acid: Insights into donor-acceptor interactions and thermodynamic properties DOI Open Access
S. Selvaraj

International Research Journal of Multidisciplinary Technovation, Journal Year: 2023, Volume and Issue: unknown, P. 01 - 16

Published: Dec. 15, 2023

This study employs computational simulations to comprehensively investigate the molecular properties of 1,4-Dinitrosopiperazine-2-carboxylic acid. Through rigorous analysis, research explores compound's structural characteristics, vibrational assignments, chemical shifts, electronic properties, donor-acceptor interactions, Mulliken atomic charges, electrostatic potential surface (MESP), and thermodynamic parameters. The findings provide intricate insights into behavior compound, unveiling applications in diverse contexts. thorough examination contributes significantly our understanding fundamental acid, offering invaluable knowledge for both further endeavors practical applications. detailed elucidation these holds promise advancements various fields, from pharmaceuticals materials science, marking a significant stride towards harnessing full this compound contemporary chemistry.

Language: Английский

Citations

3