Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Combined spectroscopic and quantum chemical studies of ezetimibe
Physics Department, University of Lucknow.
Physics Department, University of Lucknow.
Luleå tekniska universitet, Institutionen för hälsovetenskap, Medicinsk vetenskap.ORCID-id: 0000-0001-7469-4197
Physics Department, University of Lucknow.
Vise andre og tillknytning
Rekke forfattare: 72016 (engelsk)Inngår i: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1125, s. 193-203Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Ezetimibe (EZT) is a hypocholesterolemic agent used for the treatment of elevated blood cholesterol levels as it lowers the blood cholesterol by blocking the absorption of cholesterol in intestine. Study aims to combine experimental and computational methods to provide insights into the structural and vibrational spectroscopic properties of EZT which is important for explaining drug substance physical and biological properties. Computational study on molecular properties of ezetimibe is presented using density functional theory (DFT) with B3LYP functional and 6-311++G(d,p) basis set. A detailed vibrational assignment has been done for the observed IR and Raman spectra of EZT. In addition to the conformational study, hydrogen bonding and molecular docking studies have been also performed. For conformational studies, the double well potential energy curves have been plotted for the rotation around the six flexible bonds of the molecule. UV absorption spectrum was examined in methanol solvent and compared with calculated one in solvent environment (IEF-PCM) using TD-DFT/6-31G basis set. HOMO-LUMO energy gap of both the conformers have also been calculated in order to predict its chemical reactivity and stability. The stability of the molecule was also examined by means of natural bond analysis (NBO) analysis. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The combination of experimental and calculated results provide an insight into the structural and vibrational spectroscopic properties of EZT. In order to give an insight for the biological activity of EZT, molecular docking of EZT with protein NPC1L1 has been done.

sted, utgiver, år, opplag, sider
2016. Vol. 1125, s. 193-203
HSV kategori
Forskningsprogram
Hälsovetenskap
Identifikatorer
URN: urn:nbn:se:ltu:diva-11371DOI: 10.1016/j.molstruc.2016.06.070ISI: 000384785100020Scopus ID: 2-s2.0-84977267315Lokal ID: a5232fd0-c67e-4e39-8bef-97b581b12e77OAI: oai:DiVA.org:ltu-11371DiVA, id: diva2:984321
Merknad

Validerad; 2016; Nivå 2; 20160630 (andbra)

Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Shimpi, ManishkumarVelaga, Sitaram

Søk i DiVA

Av forfatter/redaktør
Shimpi, ManishkumarVelaga, Sitaram
Av organisasjonen
I samme tidsskrift
Journal of Molecular Structure

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 116 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf