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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Vydáno v:	Journal of molecular structure Ročník 1311; s. 138406
Hlavní autoři:	Karuppasamy, Jayapriyanga, Zochedh, Azar, Al-Asbahi, Bandar Ali, Kumar, Yedluri Anil, Shunmuganarayanan, Athimoolam, Sultan, Asath Bahadur
Médium:	Journal Article
Jazyk:	angličtina
Vydáno:	Elsevier B.V 05.09.2024
Témata:	Cocrystal DFT Electronic properties Molecular docking Spectroscopy Spectroscopy Electronic properties DFT Cocrystal Molecular docking
ISSN:	0022-2860, 1872-8014
On-line přístup:	Získat plný text
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