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Combined spectroscopic and quantum chemical studies of ezetimibe
Physics Department, University of Lucknow.
Physics Department, University of Lucknow.
Luleå University of Technology, Department of Health Sciences, Medical Science.ORCID iD: 0000-0001-7469-4197
Physics Department, University of Lucknow.
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Number of Authors: 72016 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1125, p. 193-203Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2016. Vol. 1125, p. 193-203
National Category
Physical Chemistry Other Health Sciences
Research subject
Health Science
Identifiers
URN: urn:nbn:se:ltu:diva-11371DOI: 10.1016/j.molstruc.2016.06.070ISI: 000384785100020Scopus ID: 2-s2.0-84977267315Local ID: a5232fd0-c67e-4e39-8bef-97b581b12e77OAI: oai:DiVA.org:ltu-11371DiVA, id: diva2:984321
Note

Validerad; 2016; Nivå 2; 20160630 (andbra)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Shimpi, ManishkumarVelaga, Sitaram

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