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

ContextThe 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.

Dergi

JOURNAL OF MOLECULAR MODELING

Yıl

2025

Cilt

31

Sayı

11

ISSN

1610-2940

eISSN

0948-5023

DOI

10.1007/s00894-025-06539-w

WoS UID

WOS:001602755700001