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Hydrogen bonding effects on infrared and Raman spectra of drug molecules
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
Department of Chemistry, University of Copenhagen.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-0007-0394
Biovitrum AB, Stockholm.
Vise andre og tillknytning
2007 (engelsk)Inngår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 66, nr 2, s. 213-224Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Infrared and Raman spectra of three drug molecules, aspirin, caffeine and ibuprofen, in gas phase and in aqueous solution have been simulated using hybrid density functional theory. The long range solvent effect is modelled by the polarizable continuum model, while the short range hydrogen bonding effects are taken care of by the super-molecular approach with explicit inclusion of water molecules. The calculated spectra are found to compare well with available experimental results. The agreement obtained make grounds for proposing theoretical modeling as a tool for characterizing changes in the bonding environments of drug molecules in terms of particular variations in their IR and Raman spectra.

sted, utgiver, år, opplag, sider
2007. Vol. 66, nr 2, s. 213-224
Emneord [en]
DFT; Drug molecules; Hydrogen bonding; Infrared; Raman; Solvent effect
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-7178DOI: 10.1016/j.saa.2006.02.045ISI: 000243775500001Scopus ID: 2-s2.0-33845886099OAI: oai:DiVA.org:kth-7178DiVA, id: diva2:12108
Merknad
QC 20100630Tilgjengelig fra: 2007-05-25 Laget: 2007-05-25 Sist oppdatert: 2017-12-14bibliografisk kontrollert
Inngår i avhandling
1. Microscopic Interpretations of Drug Solubility
Åpne denne publikasjonen i ny fane eller vindu >>Microscopic Interpretations of Drug Solubility
2007 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
sted, utgiver, år, opplag, sider
Stockholm: KTH, 2007. s. x, 48
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2007:7
Emneord
pharmaceutical chemistry, physical chemistry, molecular physics, computer science
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-4393 (URN)978-91-7178-691-3 (ISBN)
Disputas
2007-05-29, FA 32, AlbaNova, Stockholm, 10:00
Opponent
Veileder
Merknad
QC 20100630Tilgjengelig fra: 2007-05-25 Laget: 2007-05-25 Sist oppdatert: 2010-06-30bibliografisk kontrollert
2. Microscopic views of drug solubility
Åpne denne publikasjonen i ny fane eller vindu >>Microscopic views of drug solubility
2006 (engelsk)Licentiatavhandling, med artikler (Annet vitenskapelig)
Abstract [en]

The development of computational models for predicting drug solubility has increased drastically during the last decades. Nevertheless these models still have diffculties to estimate the aqueous solubility as accurate as desired. In this thesis di erent aspects that are known to have a large impact on the aqueous solubility of a molecule have been studied in detail using various theoretical methods with intension to provide microscopic view on drug solubility. The rst aspect studied is the hydrogen bond energies. Eight drug molecules have been calculated using density functional theory and the validity of additive model that has often been used in solubility models is examined. The impact of hydrogen bonds in Infrared and Raman spectra of three commonly used drug molecules has also been demonstrated. The calculated spectra are found to be in good agreement with the experimental data. Another aspect that is important in solubility models is the volume that a molecule occupies when it is dissolved in water. The volume term and its impact on the solvation energy has therefore also been calculated using three di erent methods. It was shown that the calculated volume di ered signi cantly dependent on which method that had been used, especially for larger molecules.

Most of the solubility models assume the solute molecule to be in the bulk of the solvent. The molecular behavior at the water/gas interface has been investigated to see how it di ers from bulk. It was seen that the concentration close to the interface was almost three times higher than in the bulk. The increase in concentration close to the surface depends on the larger gap between the interface energy and the gas phase energy than between the bulk energy and the gas phase energy.

sted, utgiver, år, opplag, sider
Stockholm: KTH, 2006. s. 43
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-3940 (URN)91-7178-312-1 (ISBN)
Presentation
2006-05-03, 00:00
Merknad
QC 20101109Tilgjengelig fra: 2006-05-09 Laget: 2006-05-09 Sist oppdatert: 2010-11-09bibliografisk kontrollert

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