Chromanyl-isoxazolidines as Antibacterial agents: Synthesis, Biological Evaluation, Quantitative Structure Activity Relationship, and Molecular Docking Studies

2015 ◽  
Vol 87 (2) ◽  
pp. 213-223 ◽  
Author(s):  
Gagandeep Singh ◽  
Anuradha Sharma ◽  
Harpreet Kaur ◽  
Mohan Paul S. Ishar
Keyword(s):  
Molecular Docking ◽  
Antibacterial Agents ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Molecular Docking Studies ◽  
Structure Activity

scholarly journals The Psychonauts’ Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity

2021 ◽  
Vol 14 (8) ◽  
pp. 720
Author(s):  
Valeria Catalani ◽  
Michelle Botha ◽  
John Martin Corkery ◽  
Amira Guirguis ◽  
Alessandro Vento ◽  
...  
Keyword(s):  
Biological Activity ◽  
Computational Models ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Health Concern ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
High Biological Activity ◽  
Structure Activity

Designer benzodiazepines (DBZDs) represent a serious health concern and are increasingly reported in polydrug consumption-related fatalities. When new DBZDs are identified, very limited information is available on their pharmacodynamics. Here, computational models (i.e., quantitative structure-activity relationship/QSAR and Molecular Docking) were used to analyse DBZDs identified online by an automated web crawler (NPSfinder®) and to predict their possible activity/affinity on the gamma-aminobutyric acid A receptors (GABA-ARs). The computational software MOE was used to calculate 2D QSAR models, perform docking studies on crystallised GABA-A receptors (6HUO, 6HUP) and generate pharmacophore queries from the docking conformational results. 101 DBZDs were identified online by NPSfinder®. The validated QSAR model predicted high biological activity values for 41% of these DBDZs. These predictions were supported by the docking studies (good binding affinity) and the pharmacophore modelling confirmed the importance of the presence and location of hydrophobic and polar functions identified by QSAR. This study confirms once again the importance of web-based analysis in the assessment of drug scenarios (DBZDs), and how computational models could be used to acquire fast and reliable information on biological activity for index novel DBZDs, as preliminary data for further investigations.

Sign in / Sign up

Export Citation Format

Share Document