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Insights into structural, vibrational, and chemical shift characteristics, solvents impact (polar and nonpolar) on electronic properties and reactive sites, ADMET predictions, and ligand-protein interactions for antiviral drugs safrole and isosafrole: An in-silico approach

The safrole and isosafrole are constitutional isomers that have been theoretically characterized utilizing Density Functional Theory (DFT) employed with the B3LYP/6-311++G(d,p) basis set to simulate geometrical parameters, vibrational aspects, electronic properties, and chemical shifts and explored...

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Hoofdauteurs: A. Ram Kumar, S. Selvaraj, P. Rajkumar, J. Dhanalakshmi, Mohanraj Kumar, Senthil Kumar Nagarajan, P. Jayaprakash, G.P. Sheeja Mol, Shikha Awasthi, Sarvesh Kumar Pandey
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Elsevier 2024-06-01
Reeks:Chemical Physics Impact
Onderwerpen:
Isomers
Solvent effect
DFT
Molecular docking
SARS-CoV-2
Online toegang:http://www.sciencedirect.com/science/article/pii/S2667022423002827
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