Molecular structure, vibrational spectral, electron density analysis on linaloe oil and molecular docking efficacy against the therapeutic target on human immunodeficiency virus-1 organism (VIRAL protein)

Heliyon, Год журнала: 2024, Номер 10(4), С. e26274 - e26274

Опубликована: Фев. 1, 2024

Natural traditional medicine extensively uses certain terpenes and gives plants their flavor, aroma, color. Treatments for bacterial infections, malaria, cardiovascular disorders, anti-inflammatory, promote circulation, heal wounds. 3,7-Dimethyl-1,6-octadien-3-ol (Linalool) is a naturally occurring monoterpene alcohol with no cycle colorless liquid. Spectral analysis such as UV absorption spectra, NMR structure determination, IR Raman vibrational analysis. The Quantum mechanical approach DFT, ELF, LOL-promolecular electron density, non-relaxed, atomic density biomolecular studies molecular dynamics using protein-ligand complex HIV-1 organism (energy minimization). ADMET the usage of linalool in different metabolism Molecular docking binding affinity, its reactive site estimation, macromolecules that come into contact protein receptors conclude ligand affinity protein.

Язык: Английский

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Comprehensive Insights into 4-Amino-2-Methoxybenzoic Acid: Spectral Analysis, Solvent Impact, Pharmacokinetic Characteristics, and Docking Affinity Investigation against Chagas Disease

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141434 - 141434

Опубликована: Янв. 1, 2025

Язык: Английский

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Computational and experimental study of terpolymers: spectroscopic, thermal, thermochemical, molecular property, and in silico toxicity analysis

Drug and Chemical Toxicology, Год журнала: 2025, Номер unknown, С. 1 - 17

Опубликована: Фев. 28, 2025

In this study, a comprehensive analysis of the CMA2OEM-co-DVB-co-AMPS (2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate-co-divinylbenzene-co-2-acrylamido-2-methyl-1-propanesulfonic acid) and CMA2OEM-co-DVB-co-VIM methacrylate-co-divinylbenzene-co-vinylimidazole) terpolymers was conducted. The structural chemical properties were examined using Fourier transform infrared (FT-IR) spectroscopy, frontier molecular orbital analysis, electrostatic potential (MEP) maps, 1H, 13C NMR thermochemistry surface maps (TCSM), toxicity assessments, physical properties, electron localization function (ELF), total (ESP) analyses. silico analyses, quantitative structure–activity relationship (QSAR) model used for Toxicity Estimation Software Tool (TEST) ProTox 3.0, web-based virtual laboratory, oral prediction. estimates TEST showed that both exhibited low profiles. Oral prediction emphasizes may pose greater risk compared to CMA2OEM-co-DVB-co-AMPS. addition, experimental thermal characterization these also performed. These analyses have provided significant insights into applications functional terpolymers.

Язык: Английский

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Molecular expression, purification and structural characterization of recombinant L-Glutaminase from Streptomyces roseolus

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 273, С. 133142 - 133142

Опубликована: Июнь 16, 2024

Язык: Английский

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Synthesis, characterisation and topological indices approach of hydrazone derivatives of disubstituted-2,6-diaryl piperidin-4-one, catalysed by CdO-SnO2 nanocatalyst

Journal of Molecular Structure, Год журнала: 2024, Номер 1306, С. 137843 - 137843

Опубликована: Фев. 21, 2024

Язык: Английский

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IR spectroscopic and vibrational modes of C59X and C60X fullerenes (X = Li, Be)

Diamond and Related Materials, Год журнала: 2024, Номер 148, С. 111448 - 111448

Опубликована: Авг. 1, 2024

Язык: Английский

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DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Diamond and Related Materials, Год журнала: 2024, Номер unknown, С. 111873 - 111873

Опубликована: Дек. 1, 2024

Язык: Английский

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