ArticleJournal of molecular structure2022
Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations.
Article in Journal of molecular structure, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Spectroscopic Properties and Biological Activity of Fluphenazine Conjugates with Gold Nanoparticles.Molecules (Basel, Switzerland) · 2024Article
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5 authors.
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Abstract
The Gaussian 09 DFT tool is used to investigate the formational electronic behaviour, reactivity analysis and biological properties of fluphenazine dihydrochloride (FDD). The quantum computation is used to determine the spectroscopic and vibrational assignments of FDD. The NBO method explains charge transfer and molecular interactions. Energy gap values are determined using FMO analysis in different solvents and toluene is a better solvent due to higher value of solvation energy. The UV-visible spectra are investigated in various solvents using the TD-DFT method. Electrostatic potential, the wave function related properties such as LOL, NCI and RDG are determined in gaseous phase. Furthermore, the drug likeness is analyzed. At last, a docking study with MD simulation is used to investigate FDD's antiviral activity against SARS-CoV-2 main protease.
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