On the molecular dynamics in long-acting calcium channel blocker lacidipine: solid-state NMR, neutron scattering and periodic DFT study

Abstract

A new-generation lipophilic calcium channel blocker lacidipine (LCDP) has been thoroughly explored by combining solid-state nuclear magnetic resonance (NMR) with high-flux quasi-elastic (QENS) and inelastic neutron scattering (INS) experiments.

Elucidating the Structure of Ranitidine Hydrochloride Form II: Insights from Solid-State Spectroscopy and Ab Initio Simulations

“…Since the Hirshfeld surface analysis indicates that most of the close contacts are of the H···H type (see the Section 3 of the SI), we shed light on the vibrational dynamics in the hydrogen atom projection, by referring to the inelastic neutron scattering spectroscopy. Recently, we have proven the low-wavenumber INS spectroscopy to be very effective in disclosing the structural peculiarities, which are hardly accessible to standard X-ray crystallography experiments. , …”

“…Recently, we have proven the lowwavenumber INS spectroscopy to be very effective in disclosing the structural peculiarities, which are hardly accessible to standard X-ray crystallography experiments. 30,52 The data recorded in the time-of-flight experiment were converted into the form of the scattering function, S(Q, ω), which contains the dynamic information on the system. For a powdered sample, the scattering function can be defined according to a simplified relationship:…”

Experimental and theoretical insights into the structure and molecular dynamics of 2,3,3′,4′-tetramethoxy-trans-stilbene – a chemopreventive agent

“…This method was previously successfully applied to other pharmaceutical active compounds. 19,55,56 The simulations were performed for the crystal of size B50 Â 50 Â 50 Å 3 using X-ray data presented in this article. A crystal of this size is sufficiently accurate as the second moment of the NMR line decreases in proportion to the sixth power of the distance between the interacting spins (protons).…”