Your browser doesn't support javascript.
loading
The collective vibrational modes of dihydropyridine in nifedipine studied by terahertz spectroscopy.
Wang, Pengfei; Zhang, Yuman; Zhao, Juntong; Yan, Yuyue; Liu, Liyuan; Zhao, Hongwei; He, Mingxia.
Afiliación
  • Wang P; School of Electrical and Information Engineering, Zhengzhou University, Zhengzhou 450001, PR China; Institute of Intelligent Sensing, Zhengzhou University, Zhengzhou 450001, PR China; Henan Key Laboratory of Laser and Opto-electric Information Technology, Zhengzhou University, Zhengzhou 450001, PR C
  • Zhang Y; School of Electrical and Information Engineering, Zhengzhou University, Zhengzhou 450001, PR China.
  • Zhao J; School of Electrical and Information Engineering, Zhengzhou University, Zhengzhou 450001, PR China.
  • Yan Y; Center for Terahertz Waves and College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, PR China.
  • Liu L; Center for Terahertz Waves and College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, PR China.
  • Zhao H; Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, PR China.
  • He M; State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072, PR China; Center for Terahertz Waves and College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, PR China.
Spectrochim Acta A Mol Biomol Spectrosc ; 292: 122404, 2023 May 05.
Article en En | MEDLINE | ID: mdl-36746041
Cardiovascular pharmaceuticals have drawn huge attention in drug development. Nifedipine (NFD) is an important member of calcium channel blockers (CCB) with the structural characteristic of dihydropyridine (DHP), but the binding mechanism to its target remains an open question. Even though several analytical techniques have been used for structural characterizations, the information of collective vibrational behavior is still lacking. In this work, we use terahertz (THz) spectroscopy to investigate the spectral fingerprints of NFD, and quantitatively evaluate the temperature-induced frequency shifts. Combined with quantum chemical calculations, each THz fingerprint is attributed to specific collective vibrational modes. The collective vibrations of DHP are mainly distributed below 2.5 THz, which provides complementary information to understand the behavior of rigid DHP ring. The rotation of methyl group and the wagging of nitrophenyl group are widely distributed in the range of 1.0-4.0 THz, which is helpful for the conformational recognition between NFD and target molecule. THz spectroscopy is demonstrated to be suitable for characterizing the collective vibrational modes of DHP and elucidating the drug-target binding behavior from the perspective of noncovalent interactions. It has the potential to become a non-invasive technology for conformational analysis and pharmaceutical development.
Asunto(s)
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Espectroscopía de Terahertz Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Espectroscopía de Terahertz Idioma: En Revista: Spectrochim Acta A Mol Biomol Spectrosc Asunto de la revista: BIOLOGIA MOLECULAR Año: 2023 Tipo del documento: Article Pais de publicación: Reino Unido