The significant cytotoxicity and tubulin inhibition by 2a was rationalized by molecular modelling studies.
Kinetic analysis suggests competitive inhibition and the binding model of these compounds can be rationalized using molecular modelling studies.
The enantioselectivity was further improved by site-directed mutagenesis, targeted at the substrate binding site and guided by molecular modelling studies.
The varied biological data sets can be compared to give a more integrated dimension to receptor cross talk mechanisms, with further support from molecular modelling studies.
The significant influence of OH group in tyrosine on the conformation of LET that accounts for the greater efficiency in interfacial adsorption is demonstrated from molecular modelling studies.
Furthermore, molecular modelling studies showed that these compounds were capable of binding simultaneously to catalytic active site (CAS) and peripheral anionic site (PAS) of AChE.
The moderately good enantioselectivity exhibited by these catalysts have been explained based on single crystal X-ray data and molecular modelling studies.
In the present study, the binding of non-substrate xenobiotic compounds (herbicides and insecticides) to maize GST I was investigated by employing kinetic inhibition studies, site-directed mutagenesis and molecular modelling studies.
The results showed carboxypeptidase Y, hog liver esterase and crude CEM tumor cell extracts to hydrolyse the ester motif of phosphoramidates with subsequent loss of the aryl group, while molecular modelling studies suggested that the AraU l-alanine aminoacyl phosphate derivative might not be a good substrate for the phosphoramidase enzyme Hint-1.
The molecular arrangement of the self-association of this fibril-forming peptide is explained using molecular modelling studies.
Our molecular modelling studies suggest that this greater selectivity of masitinib may be due to an inability to form hydrogen bonds to three water molecules in the active site of ABL, despite both compounds binding to the active sites of KIT and ABL with similar conformations [22].
