Naslov
Catalytic formation of cyclic carbonates and carbamates using carbon dioxide capture - In silico-guided substrate design

Autori
Vranješević, Filip ; Vrček, Valerije ; Marković, Dean

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

Skup
18th Hellenic Symposium on Medicinal Chemistry

Mjesto i datum
Atena, Grčka, 25.02.2021. - 27.02.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
In silico ; Catalysis ; CO2

Sažetak
The optimization of reaction substrates and conditions using in silico methods represents the future of organic synthesis. We have evaluated potential substrates for a novel CO2 capture reaction (see below) using QM analysis of reaction thermodynamics (with B3LYP/B2PLYP functionals) and selected several molecules that appeared promising. The syntheses of these substrates (allyl and propargyl alcohols and amines) have been devised and are currently being undertaken. 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). The reaction conditions will be optimized and a range of catalysts tested. In addition, the mechanism of this reaction will be studied using NMR techniques to further optimize the reaction conditions in silico and experimentally. 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, Interdisciplinarne prirodne znanosti, Biotehnologija u biomedicini (prirodno područje, biomedicina i zdravstvo, biotehničko područje)

POVEZANOST RADA