English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

espanolEn este articulo, discutimos sobre cuatro medicamentos antihistaminicos llamados prometazina, loratadina, cetirizina y buclizina. La prometazina en esta lista es la unica en la clasificacion de antihistaminicos de primera generacion con efecto de sedacion del SNC y los otros tres pertenecen al grupo de antihistaminicos de segunda generacion que no son sedantes y se usan para tratar en muchos campos antialergicos diferentes. A continuacion, optimizamos la energia potencial, cinetica y total de estas moleculas a temperatura corporal (310 k˚) y temperatura ambiente (298 k ˚) utilizando el metodo Mont Carlo en el campo de fuerza ambar en 500 ns. Los calculos de la mecanica cuantica y la estructura molecular de estas moleculas se investigaron utilizando el nivel de teoria B3LYP con 6-31 G (d) como conjunto de bases. Se realizaron calculos teoricos para estudiar los parametros termodinamicos y el analisis de frecuencia. Electronica, termica, punto cero y energia libre de gibs y entalpia se estimaron en analisis de frecuencia. Los calculos semiempiricos se resumieron en el metodo pm3 y diferentes parametros de energia (energia total, energia de enlace, energia atomica aislada, energia electronica, interaccion nucleo-nucleo y calor de formacion). EnglishIn this article, we discussed about four antihistamine drug called promethazine, loratadine, cetirizine and buclizine. Promethazine in this list is the only one in first generation antihistamine classification with CNS sedation effect and the other three belongs to second generation antihistamine group which are non-sedation and used to treat in many different anti-allergenic fields. In the following we optimized potential, kinetic and total energy of these molecules at body temperature (310 k˚) and environment temperature (298 k ˚) using Mont Carlo method in Amber force field in 500 ns. The quantum mechanics calculations and molecular structure of these molecules investigated using B3LYP level of theory with 6-31 G (d) as a basis set. Theoretical computations were performed to study thermodynamic parameters and frequency analysis. Electronic, thermal, zero point and gibs free energy and enthalpy were estimated in frequency analysis. Semi empirical computations were summarized to pm3 method and different energy parameters (total energy, Binding Energy, Isolated Atomic Energy, Electronic Energy, Core–Core Interaction and Heat of Formation.

Thermodynamic investigation of promethazine, loratadine, cetirizine and buclizine as antihistamine drugs; monte carlo and semi-empirical studies