Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100481 - 100481

Опубликована: Янв. 22, 2024

Sitagliptin is a medication used to manage type-2 diabetes. The present study investigates the experimental and theoretical results of (SG). Density functional theory (DFT) calculations were determine optimized parameters at B3LYP /6-31++G(d,p) basis set. In addition Time-dependent DFT compute excited states SG SG-Ag6 predict UV spectra. electronic properties silver nano cages containing have exhibited notable enhancement. Natural bond orbital (NBO) analysis was also charge transfer within molecule stabilization energy. Electronic such as molecular electrostatic potential (MEP), frontier (FMO) investigated. chemical significance has been discussed using electron localization function (ELF) local locator functions (LOL) with contour images. appears promise treatment for chosen inhibitors, according docking binding affinities formation significant amount hydrogen bonds. dynamics simulations performed Gromacs 5.1.3 discussed.

Язык: Английский

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Quantum chemical computational analysis, electronic transitions, interaction mechanisms analysis by spectroscopic, molecular docking, and molecular dynamic simulation of retinol

Spectroscopy Letters, Год журнала: 2024, Номер 57(6), С. 349 - 367

Опубликована: Май 30, 2024

Quantum computational simulations based on density functional theory are employed to investigate the molecular structure of Retinol. Both geometrical parameters and electronic transitions for gas green solvents calculated. Characteristic frequencies were identified band assignments achieved through normal coordinate analysis. The calculated spectra a comparative study vibrational spectra, which included variety vibration modes, compared with experimental spectra. A compound's strong reactivity may be indicated by bandgap, also indicates possibility further charge exchange molecule. Determination relative electrophilicity/nucleophilicity indices retinol was undertaken prediction condensed Fukui functions, complemented generation electrostatic potential surface maps. This exploration validated meticulous correlation reduced gradient isodensity plots. docking analysis different proteins performed confirm anti-inflammatory activity. To gain comprehensive insights into macromolecule pliability concerning protein–ligand interactions, an effective dynamics simulation conducted.

Язык: Английский

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Synthesis, DFT, solvent effect and biological attributes of NLO active 4-bromo-2-((2-(2,4-Dinitrophenyl) hydrazono)methyl) phenol -Potent drug anti-brain cancer

Journal of Molecular Structure, Год журнала: 2023, Номер 1289, С. 135839 - 135839

Опубликована: Май 23, 2023

Язык: Английский

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Potential energy surface, effect of solvents in molecular level, experimental spectra (FTIR, Raman, UV–visible & NMR), electronic, and dynamics simulation of isobavachalcone –Anti tuberculosis agent

Journal of Molecular Liquids, Год журнала: 2023, Номер 392, С. 123465 - 123465

Опубликована: Ноя. 4, 2023

Язык: Английский

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Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100498 - 100498

Опубликована: Фев. 2, 2024

Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the indications, mode of action, and precautions glimepiride as diabetes treatments. In this study, we investigated loading Glimepiride onto Silver Gold nanocages in various states enhance their solubility stability. To accomplish this, density functional theory (DFT) time-dependent (TD-DFT) models were employed, utilizing B3LYP functional. order ascertain primary changes resulting from interactions between silver (Ag) & gold (Au) nanocages, computational analysis was conducted determine infrared (IR) spectra ultraviolet (UV) absorption spectra. Geometrical parameters such bond length, angle, dihedral angles calculated discussed. By examining global chemical reactivity descriptors molecule, most important electronic characteristics compounds are discovered. The present study has examined assessed antimicrobial properties Glimepiride.

Язык: Английский

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Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological studies on NLO active -argininium methanesufonate

Journal of Molecular Liquids, Год журнала: 2023, Номер 385, С. 122315 - 122315

Опубликована: Июнь 21, 2023

Язык: Английский

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Role of solvents in molecular level interaction, reactivity and spectral characterisation of 2-Amino-3-(((E)-4-(dimethylamino)benzylidene)amino) maleonitrile: Anti depressant agent

Journal of Molecular Liquids, Год журнала: 2023, Номер 389, С. 122937 - 122937

Опубликована: Авг. 26, 2023

Язык: Английский

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Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects

Journal of Molecular Liquids, Год журнала: 2024, Номер 398, С. 124285 - 124285

Опубликована: Фев. 18, 2024

Язык: Английский

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Synthesis, characterization, antiproliferative, antibacterial activity, RDG, ELF, LOL Molecular docking and physico chemical properties of novel benzodiazepine derivatives

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140519 - 140519

Опубликована: Окт. 28, 2024

Язык: Английский

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A highly selective Schiff base chemosensor for rapid colorimetric detection of Fe2+ and fluorometric detection of Al3+ ions: Synthesis, characterization, real water sample analysis and DFT studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142378 - 142378

Опубликована: Апрель 1, 2025

Язык: Английский

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