Detailed investigation of the spectroscopic features of nicardipine hydrochloride using experimental and quantum chemical methods

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dc.authorid0000-0002-2679-5599
dc.contributor.authorCan, Sumeyra
dc.contributor.authorCinar, Mehmet
dc.contributor.authorBaris, Ozlem
dc.date.accessioned2026-02-28T12:17:41Z
dc.date.available2026-02-28T12:17:41Z
dc.date.issued2025
dc.departmentBayburt Üniversitesi
dc.description.abstractContextThe structural and spectroscopic properties of drug groups can be determined using spectroscopic techniques and quantum chemical calculations. In this study, the structural and spectroscopic properties of nicardipine, a potent calcium channel blocker belonging to the dihydropyridine drug group, were investigated. For this purpose, FT-IR, Raman, NMR, and UV-Vis spectra of nicardipine hydrochloride were recorded. The ground state geometry optimization performed under vacuum conditions showed excellent agreement with X-ray diffraction (XRD) data, with root-mean-square deviations of bond lengths and bond angles calculated as 0.017 & Aring; and 2.2 degrees, respectively. Vibrational spectrum analysis revealed all characteristic modes, and theoretical B3LYP predictions largely agreed with experimental data. NMR spectra recorded in chloroform solvent confirmed the molecular structure of nicardipine. A comparison with previously reported data revealed significant differences in the proton NMR results, while the carbon NMR data showed consistency. The gauge-invariant atomic orbital (GIAO) method, commonly used for NMR spectrum prediction, yielded results within an acceptable error range despite minor inconsistencies arising from differences between experimental and computational conditions. In the UV-Vis spectrum of nicardipine HCl, an absorption peak corresponding to pi-pi* excitation was observed at 238 nm.MethodThe geometric optimizations and vibration spectra of the nicardipine drug molecule were performed using the Gaussian 09 program with the B3LYP functional and the 6-311 + + G(d,p) basis set. Visualizations were performed using the GaussView 5.0 interface program. NMR spectra were recorded in chloroform solvent using the GIAO method. Molecular electrostatic potential (MEP) maps and Mulliken atomic charges were analyzed to gain deeper insight into the electronic properties.
dc.description.sponsorshipAtatrk niversitesi [FDK-2022-11079]
dc.description.sponsorshipThis work was supported by the Ataturk University Research fund through research Grant No: FDK-2022-11079
dc.identifier.doi10.1007/s00894-025-06539-w
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue11
dc.identifier.pmid41148361
dc.identifier.scopus2-s2.0-105020275288
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1007/s00894-025-06539-w
dc.identifier.urihttps://hdl.handle.net/20.500.12403/5923
dc.identifier.volume31
dc.identifier.wosWOS:001602755700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20260218
dc.subjectCalcium channel blockers
dc.subjectDFT
dc.subjectNicardipine
dc.subjectB3LYP
dc.titleDetailed investigation of the spectroscopic features of nicardipine hydrochloride using experimental and quantum chemical methods
dc.typeArticle

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