In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method was written by Veselinovic, Aleksandar M.;Veselinovic, Jovana B.;Toropov, Andrey A.;Toropova, Alla P.;Nikolic, Goran M.. And the article was included in International Journal of Pharmaceutics (Amsterdam, Netherlands) in 2015.Related Products of 35065-86-2 This article mentions the following:
In this study QSPR models were developed to predict the complexation of structurally diverse compounds with β-cyclodextrin based on SMILES notation optimal descriptors using Monte Carlo method. The predictive potential of the applied approach was tested with three random splits into the sub-training, calibration, test and validation sets and with different statistical methods. Obtained results demonstrate that Monte Carlo method based modeling is a very promising computational method in the QSPR studies for predicting the complexation of structurally diverse compounds with β-cyclodextrin. The SMILES attributes (structural features both local and global), defined as mol. fragments, which are promoters of the increase/decrease of mol. binding constants were identified. These structural features were correlated to the complexation process and their identification helped to improve the understanding for the complexation mechanisms of the host mols. In the experiment, the researchers used many compounds, for example, 3-Bromophenyl acetate (cas: 35065-86-2Related Products of 35065-86-2).
3-Bromophenyl acetate (cas: 35065-86-2) belongs to organobromine compounds. Bromine is more electronegative than carbon (2.9 vs 2.5). Consequently, the carbon in a carbon–bromine bond is electrophilic, i.e. alkyl bromides are alkylating agents. The reactivity of organobromine compounds resembles but is intermediate between the reactivity of organochlorine and organoiodine compounds. For many applications, organobromides represent a compromise of reactivity and cost.Related Products of 35065-86-2
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary