Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization

Molecular structure, spectral, computational, IEFPCM investigation, and topological study on the biologically potent; cardiotonic drug 2-chloroquinolin-3-amine with structural optimization

The current study provides a detailed DFT analysis of the drug 2-Chloroquinolin-3-amine, which has biological potential as a cardiotonic (2CQ3A). The molecular structure is theoretically optimised using DFT with the basis set B3LYP/6–311++G(d,p), and parameters were measured .Potential energy distri...

Ausführliche Beschreibung

Bibliographische Detailangaben
Hauptverfasser: A. Saral, R. Shahidha, M. Thirunavukkarasu, S. Muthu
Format: Artikel
Sprache:English
Veröffentlicht: Elsevier 2023-06-01
Schriftenreihe:Chemical Physics Impact
Schlagworte:
Cardiotonic
Solvent analysis
DFT
UV–Vis
Topology
Docking
Online Zugang:http://www.sciencedirect.com/science/article/pii/S2667022423000336

Online

http://www.sciencedirect.com/science/article/pii/S2667022423000336

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