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 |
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| Format: | Journal Article |
| Sprache: | Englisch |
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Elsevier B.V
05.09.2024
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| ISSN: | 0022-2860, 1872-8014 |
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| Abstract | •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.•Anticancer potential of 5FUSA was investigated through molecular docking.
5-fluorouracil salicylic acid (5FUSA) cocrystal was synthesised via mechanochemical and solution evaporation technique and spectroscopic experiments and theoretical research were conducted. Methods for the experiments included XRD, FTIR, and UV spectroscopy. Following that, 5FUSA was the subject of quantum chemistry investigations employing the DFT/B3LYP/6–311++G (d, p) basis level. First, the resultant simulated XRD pattern was compared to the relevant experimental pattern. The estimated FT-IR frequencies were gathered from the same level of theory and compared to the experimental data. To learn more about the reactive properties of the 5FUSA, the molecular electrostatic potential plot was generated, and Fukui function calculations were also performed. In order to examine intramolecular interactions and verify the bioactivity of the 5FUSA molecule, the natural bond orbital study was also carried out. We examined the UV–Vis absorption wavelengths (λ) via theoretical (TD-DFT) and experimental methods. The non-linear optical properties were identified, and it was discovered that it had three times the NLO activity of urea. The inter- and intramolecular interactions of the 5FUSA were explored using the Hirshfeld surface and finger print approaches. At various temperatures thermodynamic parameters were calculated and topological analyses were conducted using the (ELF, LOL, and RDG). The anticancer activity of 5FUSA cocrystal was studied using molecular docking and the docking scores ranges between -8.1 to -9.0 Kcal/mol against breast tumor proteins.
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| AbstractList | •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.•Anticancer potential of 5FUSA was investigated through molecular docking.
5-fluorouracil salicylic acid (5FUSA) cocrystal was synthesised via mechanochemical and solution evaporation technique and spectroscopic experiments and theoretical research were conducted. Methods for the experiments included XRD, FTIR, and UV spectroscopy. Following that, 5FUSA was the subject of quantum chemistry investigations employing the DFT/B3LYP/6–311++G (d, p) basis level. First, the resultant simulated XRD pattern was compared to the relevant experimental pattern. The estimated FT-IR frequencies were gathered from the same level of theory and compared to the experimental data. To learn more about the reactive properties of the 5FUSA, the molecular electrostatic potential plot was generated, and Fukui function calculations were also performed. In order to examine intramolecular interactions and verify the bioactivity of the 5FUSA molecule, the natural bond orbital study was also carried out. We examined the UV–Vis absorption wavelengths (λ) via theoretical (TD-DFT) and experimental methods. The non-linear optical properties were identified, and it was discovered that it had three times the NLO activity of urea. The inter- and intramolecular interactions of the 5FUSA were explored using the Hirshfeld surface and finger print approaches. At various temperatures thermodynamic parameters were calculated and topological analyses were conducted using the (ELF, LOL, and RDG). The anticancer activity of 5FUSA cocrystal was studied using molecular docking and the docking scores ranges between -8.1 to -9.0 Kcal/mol against breast tumor proteins.
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| ArticleNumber | 138406 |
| Author | Sultan, Asath Bahadur Shunmuganarayanan, Athimoolam Karuppasamy, Jayapriyanga Zochedh, Azar Al-Asbahi, Bandar Ali Kumar, Yedluri Anil |
| Author_xml | – sequence: 1 givenname: Jayapriyanga surname: Karuppasamy fullname: Karuppasamy, Jayapriyanga organization: Condensed Matter Physics Laboratory, Department of Physics, International Research Center, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, India – sequence: 2 givenname: Azar orcidid: 0000-0001-9818-5071 surname: Zochedh fullname: Zochedh, Azar email: azar2411@gmail.com organization: Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, India – sequence: 3 givenname: Bandar Ali orcidid: 0000-0002-2308-381X surname: Al-Asbahi fullname: Al-Asbahi, Bandar Ali organization: Department of Physics & Astronomy, College of Science, King Saud University, Riyadh, Saudi Arabia – sequence: 4 givenname: Yedluri Anil surname: Kumar fullname: Kumar, Yedluri Anil organization: Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai 602105, Tamil Nadu, India – sequence: 5 givenname: Athimoolam surname: Shunmuganarayanan fullname: Shunmuganarayanan, Athimoolam organization: Department of Physics, Anna University Regional Campus, Tirunelveli, Tamil Nadu, India – sequence: 6 givenname: Asath Bahadur surname: Sultan fullname: Sultan, Asath Bahadur email: s.asathbahadur@gmail.com organization: Condensed Matter Physics Laboratory, Department of Physics, International Research Center, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, India |
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