Naslov
Use of COSMO-RS for design of THEDES as improved formulation of chiral drug

Autori
Kristina Radošević ; Ivana Radojčić Redovniković ; Manuela Panić ; Mia Radović ; Marina Cvjetko Bubalo ; Jasmina Lapić ; Senka Djaković ; Marko Rogošić

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstracts - 2nd International Meeting on Deep Eutectic Systems / - , 2021, 84-84

Skup
Book of Abstracts - 2nd International Meeting on Deep Eutectic Systems

Mjesto i datum
ONLINE, 15.06.2021. - 17.06.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
COSMO-RS ; natural deep eutectic solvents ; bioavailability ; permeability ; therapeutic deep eutectic solvents

Sažetak
Designing new, environmentally-friendly, and tuneable solvents have been dramatically expanding in popularity in order to overcome the flaws of organic solvents from technological, environmental and economic aspects. Though it is sometimes relatively easy to find an appropriate natural deep eutectic solvent (NADES) for certain process and application, this is occasionally ungrateful procedure, meaning that sometimes is difficult to predict which mixtures and in which molar ratios will originate as a NADES and also which solvent properties will be exerted. Therefore, the composition of NADES and their physical, thermal, chemical or biological properties should be characterized on case-by-case scenario. Abundance of possible NADES formulations, especially when possible addition of certain amount of water is taken into account, makes it impossible to prepare and characterize all of them, pointing out the need for development of predictive NADES structure-activity mathematical models. Approaches used so far for screening appropriate/ideal NADES (out of enormous pool of structural possibilities) have been governed by time consuming empirical methods, while systematic investigation in NADES structure-activity relationship, as a backbone for rational design of these solvents, is still lacking. Current literature suggests COSMO-RS, software that can predict thermodynamic properties and phase equilibrium which would help in designing the best possible solvent for a certain application. COSMO-RS can design new solvent structures with tailored properties and thus the trial-and-error method of NADES preparation can be avoided. The aim of this work is to rationally design NADES for solubilisation of poorly- water soluble active pharmaceutical ingredients (APIs) as well as the preparation of therapeutic deep eutectic solvents (THEDES). It is expected that such an approach will enable better solubility, permeability and bioavailability of the APIs, with probably better stability of active compound with preserved or maybe even enhanced activity.

Izvorni jezik
Engleski

Znanstvena područja
Biotehnologija, Prehrambena tehnologija

POVEZANOST RADA