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Pregled bibliografske jedinice broj: 1133804

Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase


Milčić, Nevena; Sudar, Martina; Dokli, Irena; Majerić Elenkov, Maja; Findrik Blažević, Zvjezdana
Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase // European Federation of the Biotechnology Virtual conference 2021
online conference, 2021. (poster, međunarodna recenzija, neobjavljeni rad, znanstveni)


CROSBI ID: 1133804 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase

Autori
Milčić, Nevena ; Sudar, Martina ; Dokli, Irena ; Majerić Elenkov, Maja ; Findrik Blažević, Zvjezdana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
European Federation of the Biotechnology Virtual conference 2021

Mjesto i datum
Online conference, 10.-14.05.2021

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
halohydrin dehalogenase ; fluorinated building blocks ; kinetic mathematical modelling ; process simulations

Sažetak
(R)-2-Azido-2-[4-(trifluoromethyl)phenyl]ethanol is a valuable and diverse building block as its structural analogues are used for the synthesis of molecules displaying antiplasmodial, antibacterial, antitubercular and beta-blocker activities1-3. Trifluoromethyl moiety is predominantly employed structural motif in design of pharmaceuticals4, but direct fluorination of the target molecule is expensive, conducted under harsh conditions with toxic reagents and represents significant synthetic challenge5. Halohydrin dehalogenase (HHDH) can be employed in modification of existing fluorinated synthons in enantiopure fashion6. We developed a kinetic mathematical model of HHDH-catalysed and azide-mediated rac-2-[4-(trifluoromethyl)phenyl]oxirane kinetic resolution to obtain (R)-2-Azido-2-[4-(trifluoromethyl)phenyl]ethanol. Mathematical modelling enables obtaining the maximal productivity over a minimal reaction time through identification of reaction bottlenecks and selection of optimal operating conditions and enzyme microenvironment7. Since mathematical modelling is the foundation for scale-up of the biocatalytic process, through process simulations we have presented different synthesis outcomes dependent on the selected reactor type and reaction conditions. Funding: Croatian Science Foundation, IP-2018-01-4493 1 Eur. J. Med. Chem. 2017, 138, 1089-1105 2 J. Nat. Prod. 2020, 83 (1), 26-35 3 J. Org. Chem. 2008, 73 (16), 6433-6436 4 Organofluorine Chemistry, Elsevier Inc., 2020 5 Drug Discover Today 2018, 23 (8), 1458-1462 6 Catal. Commun 2021, 152, 106285 7 Adv. Synth. Catal. 2021, 363 (2), 388-410

Izvorni jezik
Engleski

Znanstvena područja
Kemijsko inženjerstvo, Biotehnologija



POVEZANOST RADA


Projekti:
HRZZ-IP-2018-01-4493 - Enzimska sinteza fluoriranih kiralnih građevnih blokova (EnzyFluor) (Majerić-Elenkov, Maja, HRZZ - 2018-01) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb


Citiraj ovu publikaciju:

Milčić, Nevena; Sudar, Martina; Dokli, Irena; Majerić Elenkov, Maja; Findrik Blažević, Zvjezdana
Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase // European Federation of the Biotechnology Virtual conference 2021
online conference, 2021. (poster, međunarodna recenzija, neobjavljeni rad, znanstveni)
Milčić, N., Sudar, M., Dokli, I., Majerić Elenkov, M. & Findrik Blažević, Z. (2021) Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase. U: European Federation of the Biotechnology Virtual conference 2021.
@article{article, year = {2021}, keywords = {halohydrin dehalogenase, fluorinated building blocks, kinetic mathematical modelling, process simulations}, title = {Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase}, keyword = {halohydrin dehalogenase, fluorinated building blocks, kinetic mathematical modelling, process simulations}, publisherplace = {online conference} }
@article{article, year = {2021}, keywords = {halohydrin dehalogenase, fluorinated building blocks, kinetic mathematical modelling, process simulations}, title = {Mathematical modelling and optimization of (R)-2-azido-1-(4-trifluoromethyl-phenyl)-ethanol synthesis catalysed by halohydrin dehalogenase}, keyword = {halohydrin dehalogenase, fluorinated building blocks, kinetic mathematical modelling, process simulations}, publisherplace = {online conference} }




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