Combined experimental and quantum computational studies on 5-Fluorouracil salicylic acid cocrystal: Assessment on anti-breast cancer potential through docking simulation

•5FUSA was synthesized and characterized thru XRD, FTIR and UV spectroscopy.•FMO, MEP, Mulliken, Fukui, Thermodynamics and NBO were analysed via DFT.•Topological properties were studied based on ELF, LOL and RDG analysis.•Intermolecular interactions were studied through Hirshfeld surface analysis.•A...

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Veröffentlicht in:	Journal of molecular structure Jg. 1311; S. 138406
Hauptverfasser:	Karuppasamy, Jayapriyanga, Zochedh, Azar, Al-Asbahi, Bandar Ali, Kumar, Yedluri Anil, Shunmuganarayanan, Athimoolam, Sultan, Asath Bahadur
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 05.09.2024
Schlagworte:	Cocrystal DFT Electronic properties Molecular docking Spectroscopy Spectroscopy Electronic properties DFT Cocrystal Molecular docking
ISSN:	0022-2860, 1872-8014
Online-Zugang:	Volltext
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