Pregled bibliografske jedinice broj: 1105512
In silico Substrate Design for CO2 Capture in the Catalytic Formation of Carbonates and Carbamates
In silico Substrate Design for CO2 Capture in the Catalytic Formation of Carbonates and Carbamates // 14th Mini Symposium for Young Scientists of the Section of Medicinal and Pharmaceutical Chemistry Book of Abstracts
online, 2020. str. 13-13 (predavanje, nije recenziran, sažetak, znanstveni)
CROSBI ID: 1105512 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
In silico Substrate Design for CO2 Capture in the Catalytic Formation of Carbonates and Carbamates
Autori
Vranješević, Filip ; Marković, Dean ; Vrček, Valerije
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
14th Mini Symposium for Young Scientists of the Section of Medicinal and Pharmaceutical Chemistry Book of Abstracts
/ - , 2020, 13-13
Skup
Četvrti mini simpozij medicinske i farmaceutske kemije
Mjesto i datum
Online, 08.12.2020
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Nije recenziran
Ključne riječi
In silico ; Catalysis ; CO2
Sažetak
The optimization of reaction substrates and conditions using in silicomethods represents the future of organic synthesis. We have evaluated potential substrates for a novel CO2capture reaction (see below) using QM analysis of reaction thermodynamics (with B3LYP/B2PLYP functionals) and selected several molecules that appeared promising. These substrates will now be synthesized and tested for CO2capture under a range of experimental conditions and catalysts. If successful, this method will enable us to produce a complex cyclic carbonate (or carbamate) motif using a simple reaction under mild conditions and a very cheap, environmentally friendly reactant (CO2). In addition, the mechanism of this reaction will be studied to further optimize the reaction conditions in silico. Finally, as cyclic carbonate and carbamate moieties are often present in many small molecule therapeutics (e.g. Efavirenz and Linezolid), the products of this reaction will be tested for anti-cancer and antibacterial activity
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
IP-2019-04-8846 - In-silico potpomognut dizajn supstrata za hvatanje CO2 u katalitičkoj formaciji karbonata i karbamata (INDICATIOR) (Marković, Dean, HRZZ - 2019-04) ( CroRIS)
Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb,
Sveučilište u Rijeci - Odjel za biotehnologiju
