Ab Initio Investigation of Polymorphism of Active Pharmaceutical Ingredients Supported by State of the Art NMR Crystallographic and Calorimetric Experiments.
Project goals
Main goals of the presented project, investigating the polymorphism of molecular crystals, especially in context of its significance in the area of active pharmaceutical ingredients, are the following: 1 To develop, test and validate a computational methodology capable of ab initio construction of phase diagrams and NMR spectra for molecular crystals of flexible molecules and disordered molecular crystals: 2) To apply the developed computational methodology for a group of selected important API exhibiting an extremely rich polymorphism, and API whose phase behavior has not been reliably and unambiguously investigated and determined:
Keywords
Active pharmaceutical ingredients (API)molecular crystalspolymorphismab initio calculationsphase diagramsquasi-harmonic approximation
Public support
Provider
Ministry of Education, Youth and Sports
Programme
INTER-EXCELLENCE
Call for proposals
INTER-EXCELLENCE 10 (SMSM2018LTA02)
Main participants
Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
Contest type
VS - Public tender
Contract ID
MSMT-39022/2018-1
Alternative language
Project name in Czech
Ab initio studie polymorfismu farmaceuticky aktivních látek podpořená přesnými NMR krystalografickými a kalorimetrickými experimenty
Annotation in Czech
Hlavní cíle a podcíle předkládaného projektu zkoumajícího polymorfismus molekulárních krystalů, zejména v souvislosti s jeho významem v oblasti výzkumu a vývoje nových API, jsou následující: 1) Vyvinout, testovat a validovat výpočetní metodologii pro ab initio konstrukce fázových diagramů a NMR spekter molekulárních krystalů flexibilních molekul a lokálně neuspořádaných molekulárních krystalů: 2) Aplikovat vyvinutou výpočetní metodologii pro predikce polymorfismu skupiny vybraných významných API:
Scientific branches
R&D category
ZV - Basic research
OECD FORD - main branch
10403 - Physical chemistry
OECD FORD - secondary branch
20501 - Materials engineering
OECD FORD - another secondary branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
BM - Solid-state physics and magnetism
CF - Physical chemistry and theoretical chemistry
JG - Metallurgy, metal materials
JP - Industrial processes and processing
Completed project evaluation
Provider evaluation
V - Vynikající výsledky projektu (s mezinárodním významem atd.)
Project results evaluation
Novel computational and experimental techniques for investigation of polymorphism of molecular crystal were developed in this project. Advance beyond the former state-of-the-art is represented by the new models of static and dynamic disorder of the crystals, which significantly broadens the applicability of such predictions also for newly developed complex active pharmaceutical ingredients. This success was achieved thanks to a synergy among computational chemistry, calorimetry, and NMR-crystallography.
Solution timeline
Realization period - beginning
Jan 1, 2019
Realization period - end
Dec 31, 2022
Project status
U - Finished project
Latest support payment
Mar 1, 2022
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP23-MSM-LT-U
Data delivery date
Jun 30, 2023
Finance
Total approved costs
8,619 thou. CZK
Public financial support
8,619 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK
Basic information
Recognised costs
8 619 CZK thou.
Public support
8 619 CZK thou.
100%
Provider
Ministry of Education, Youth and Sports
OECD FORD
Physical chemistry
Solution period
01. 01. 2019 - 31. 12. 2022