Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.112871
Abstract: Abstract Five imidazole derivatives, 1-boc-imidazole (B1), 1-(trifluoroacetyl)imidazole (B2), 1-(2-hydroxyethyl)imidazole (B3), 1-(aminopropyl)imidazole (B4) and 1-ethylimidazole (B5) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using… read more here.
Keywords: five imidazole; preference spectroscopic; conformational preference; modeling conformational ... See more keywords
Conformational Preference and Spectroscopical Characteristics of the Active Pharmaceutical Ingredient Levetiracetam.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of pharmaceutical sciences"
DOI: 10.1016/j.xphs.2017.08.008
Abstract: The analysis of the possible conformers and the conformational change between solid and liquid states of a particular drug molecule are mandatory not only for describing reliably its spectroscopical properties but also for understanding the… read more here.
Keywords: spectroscopical characteristics; conformational preference; characteristics active; active pharmaceutical ... See more keywords
Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments
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DOI: 10.1371/journal.pone.0192974
Abstract: The ability to rapidly assess the preferred conformation of key fragments in a structure “by visual inspection” is a very useful starting point in the process of drug design. With the ability to do so,… read more here.
Keywords: conformational preference; biaryl aryl; carbonyl fragments; aryl carbonyl ... See more keywords