Pregled bibliografske jedinice broj: 1080874
Structural studies of substituted oxazolidinones by spectroscopic and quantum chemical methods
Structural studies of substituted oxazolidinones by spectroscopic and quantum chemical methods // Adriatic NMR Conference: Book of Abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena (ur.).
Zagreb: Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2020. str. 39-39 (poster, nije recenziran, sažetak, znanstveni)
CROSBI ID: 1080874 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Structural studies of substituted oxazolidinones
by spectroscopic and quantum chemical methods
Autori
Jednačak, Tomislav ; Majerić Elenkov, Maja ; Hrenar, Tomica ; Sović, Karlo ; Parlov Vuković, Jelena ; Novak, Predrag
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Adriatic NMR Conference: Book of Abstracts
/ Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena - Zagreb : Kemijski odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu ; Geološki odsjek Prirodoslovno-matematičkog fakulteta Sveučilišta u Zagrebu, 2020, 39-39
ISBN
978-953-6076-58-1
Skup
4th Adriatic NMR conference 2020
Mjesto i datum
Peroj, Hrvatska; Vodnjan, Hrvatska, 22.09.2020. - 24.09.2020
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
Ključne riječi
oxazolidinones ; hydrogen bonding ; solution and solid state structure ; NMR spectroscopy ; vibrational spectroscopy ; quantum chemical calculations
Sažetak
Oxazolidinones belong to an important class of aliphatic heterocycles with interesting biological properties, such as antimicrobial, psychotropic, anticoagulant, anticancer, fungicidal and antithyroid activities. Their solution- and solid-state structures are stabilized by intermolecular hydrogen bonds through NH and carboxyl moieties, which act as hydrogen bond donors and acceptors, respectively. Obtaining a detailed insight into the structure and dynamics of these interactions is a major prerequisite for the design of new drugs with enhanced biological properties. In this research we applied a combination of 1D and 2D NMR techniques, vibrational spectroscopy and quantum chemical calculations to study the structure and hydrogen bonding of bioactive oxazolidinones. It has been observed that in low polarity solvents, such as chloroform, dimers are formed presumably by intermolecular hydrogen bonds between oxazolidinone molecules forming the most stable complexes, which has also been found in the solid state (Figure 1a). In more polar solvents, like dimethylsulfoxide and methanol, intermolecular interactions with solvent molecules prevail. Changing the solution concentration considerably affected oxazolidinone resonances only in chloroform, further confirming the dimer formation (Figure 1b).
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
HRZZ-IP-2016-06-3775 - Aktivnošću i in silico usmjeren dizajn malih bioaktivnih molekula (ADESIRE) (Hrenar, Tomica, HRZZ - 2016-06) ( CroRIS)
Ustanove:
INA-Industrija nafte d.d.,
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb
Profili:
Tomislav Jednačak (autor)
Predrag Novak (autor)
Jelena Parlov Vuković (autor)
Tomica Hrenar (autor)
Maja Majerić Elenkov (autor)
Karlo Sović (autor)