Molecular Modeling Techniques In Material Sciences

2005 ◽  
Author(s):  
Amitesh Maiti
Keyword(s):  
Molecular Modeling ◽  
Modeling Techniques ◽  
Material Sciences

Molecular Modeling Techniques In Material Sciences

2005 ◽  
Author(s):  
Jörg-Rüdiger Hill ◽  
Lalitha Subramanian ◽  
Amitesh Maiti
Keyword(s):  
Molecular Modeling ◽  
Modeling Techniques ◽  
Material Sciences

scholarly journals Analytical and in silico study of the inclusion complexes between tropane alkaloids atropine and scopolamine with cyclodextrins

2021 ◽  
Author(s):  
Monica Butnariu ◽  
Massimiliano Peana ◽  
Ioan Sarac ◽  
Salvatore Chirumbolo ◽  
Haralampos Tzoupis ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Test Performance ◽  
Tropane Alkaloids ◽  
Datura Stramonium ◽  
In Silico Study ◽  
Modeling Techniques ◽  
Poorly Soluble ◽  
Application Potential ◽  
Ft Ir ◽  
Allelopathic Compounds

AbstractDatura stramonium L. (Solanaceae) possesses a rich tropane alkaloids (TAs) spectrum. The plant contains, in particular, the allelopathic compounds scopolamine and atropine, which are poorly soluble in water, thus limiting their use in agrochemical formulations as biocidal and deterrent agents against herbivore insects. The efficacy of the hydrophobic TAs extracts could be increased with the improvement of their dissolution/leaching properties. This is important for improving screening and test performance and for elucidating the activity of environmentally friendly agricultural approaches, with new perspectives for the production and use of those biodegradable insecticidal products. The present study explores the aspects of atropine and scopolamine complexation with cyclodextrin (CDs) through FT-IR and UV–Vis spectroscopies. In addition, the structures of the inclusion complex of atropine, scopolamine and β-CD have been investigated by molecular modeling techniques. The results obtained indicate that β-CDs are a promising carriers for improving the properties of TAs, therefore increasing their application potential in agrochemical formulations. Graphic abstract

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