Naslov
Study of lipase stereoselectivity by computational methods

Autori
Tomić, Sanja ; Bertoša, Branimir ; Kojić-Prodić, Biserka

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

Izvornik
2nd Central European Conference Chemistry towards Biology / Konrat, R. ; Kratky, C. - Graz : Universitaet Graz, 2004, 67-67

Skup
2nd Central European Conference Chemistry towards Biology

Mjesto i datum
Leibnitz, Austrija, 26.09.2004. - 29.09.2004

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
lipase; stereoselectivity; modeling; computation

Sažetak
Microbacterial lipases have proven to be useful biocatalyst for obtaining enantiomerically pure compounds, particularly secondary and primary alcohols and their esters. We performed molecular modelling (molecular mechanics, molecular dynamics, Monte Carlo and semiempirical calculations) on diverse sets of secondary alcohols. Based on these results we derived a few 3D Quantitative Structure Activity Relationships (QSARs) for predicting stereoselectivity of BCL towards the wide range of secondary alcohols. Further on we modelled a mutant BCL and, using the COMparative BINding Energy (COMBINE) analysis and predicted its stereoselectivity towards a few randomly selected secondary alcohols. Using semiempirical calculations we approached the problem of proton transfer in the processes of hydrolysis and esterification catalysed by BCL. The results enable sub-molecular insight into the reaction and better understanding of the results of kinetic measurements.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA