Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM &amp; ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): Cytotoxic agent

Thirunavukkarasu, M.; Prabakaran, P.; Saral, A.; Alharbi, Naiyf S.; Kadaikunnan, Shine; Kazachenko, Аleksandr S.; Muthu, S.

doi:10.1016/j.molliq.2023.121714

Cited by 12 publications

(2 citation statements)

References 43 publications

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“…The electron localization function (ELF) is an efficient theory to show the electron occupation sites after sensing cations [ [81] , [82] , [83] ]. It is indicated that a donor-acceptor couple exists between selected cations and the NBD-Morph molecule.…”

Section: Resultsmentioning

confidence: 99%

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Chérif,

Gassoumi,

Ayachi

et al. 2024

Heliyon

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Section: Resultsmentioning

confidence: 99%

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Chérif,

Gassoumi,

Ayachi

et al. 2024

Heliyon

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“…This spatial arrangement, while primarily governing the molecule’s shape, extends its influence to affect intramolecular associations and can alter reactivity in chemical reactions, emphasizing the pivotal role of steric effects in shaping the compound’s behavior and impacting properties such as reactivity, stability, and interactions with other molecules. Despite their weakness, these noncovalent interactions significantly shape the molecular structure and govern intramolecular associations. , …”

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

Azzouzi,

Azougagh,

Ouchaoui

et al. 2023

ACS Omega

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In this study, (E)-2-phenyl-N-(thiophen-2ylmethylene)imidazo[1,2-a]pyrimidin-3-amine (3) is synthesized, and detailed spectral characterizations using 1 H NMR, 13 C NMR, mass, and Fourier transform infrared (FT-IR) spectroscopy were performed. The optimized geometry was computed using the density functional theory method at the B3LYP/6-311++G(d,p) basis set. The theoretical FT-IR and NMR ( 1 H and 13 C) analysis are agreed to validate the structural assignment made for (3). Frontier molecular orbitals, molecular electrostatic potential, Mulliken atomic charge, electron localization function, localized orbital locator, natural bond orbital, nonlinear optical, Fukui functions, and quantum theory of atoms in molecules analyses are undertaken and meticulously interpreted, providing profound insights into the molecular nature and behaviors. In addition, ADMET and drug-likeness studies were carried out and investigated. Furthermore, molecular docking and molecular dynamics simulations have been studied, indicating that this is an ideal molecule to develop as a potential vascular endothelial growth factor receptor-2 inhibitor.

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DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study

Al-Otaibi,

Mary,

Mary

et al. 2024

Computational and Theoretical Chemistry

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Molecular level solvent interaction (microscopic), electronic, covalent assembly (RDG, AIM & ELF), ADMET prediction and anti-cancer activity of 1-(4-Fluorophenyl)-1-propanone): Cytotoxic agent

Cited by 12 publications

References 43 publications

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study

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