Quantitative Structure-Activity Relationship between Compound Molecular Characteristics and Nanofiltration Separation Efficiency

2010 ◽  
Vol 168-170 ◽  
pp. 1185-1188
Author(s):  
Qing Yang ◽  
Xin Qiu
Keyword(s):  
Separation Efficiency ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Molar Refraction ◽  
Activity Relationship ◽  
Molecular Characteristics ◽  
Dodecanoic Acid ◽  
Quantitative Structure ◽  
Feed Concentration ◽  
Structure Activity

The aim of this study is to establish a certain Quantitative Structure-Activity Relationship (QSAR) between compound molecular characteristics and nanofiltration (NF) separation efficiency. Measurements were carried out in a crossflow NF unit and using ten organic compounds (ethanol, butyl alcohol, glycerin, phenol, glucose, sorbitolum, dodecanoic acid, Imidacloprid, sucrose and Dimethomorph) in aqueous solution and two commercial NF membranes (DK and NF90). Four kind compound characteristics of Molecular weight (Mw), Octanol-Water Partition Coefficient (logP), Molar Refraction (CMR), Henry’s law (H) are selected. Through regression, F test and t test, QSAR analysis was accomplished to prove the validity of regression equation with confidence probability of equation coefficient above 85%. It could be concluded that Mw contributed most to rejection of DK and NF90 according to QSAR at constant flux (500mg/L) and feed concentration (500mg/L). The contribution of CMR is less than MW for NF90 rejection, following by logP, H.

Prediction of Lipophilicity of some Quinolone Derivatives by using Quantitative Structure- Activity Relationship

2019 ◽  
Vol 16 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Zakiyeh Bayat ◽  
Esmat Mohammadinasab
Keyword(s):  
Partition Coefficient ◽  
Principal Component ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Selection Methods ◽  
Qsar Study ◽  
Structure Activity ◽  
Descriptor Selection

: Quantitative structure activity relationship (QSAR) was used to study the partition coefficient of some quinolones and their derivatives. These molecules are broad-spectrum antibiotic pharmaceutics. First, data were divided into two categories of train and test (validation) sets using random selection method. Second, three approaches including stepwise selection (STS) (forward), genetic algorithm (GA), and simulated annealing (SA) were used to select the descriptors, with the aim of examining the effect feature selection methods. To find the relation between descriptors and partition coefficient, multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) were used. QSAR study showed that the both regression and descriptor selection methods have vital role in the results. Different statistical metrics showed that the MLR-SA approach with (r2=0.96, q2=0.91, pred_r2=0.95) gives the best outcome. The proposed expression by MLR-SA approach can be used in the better design of novel quinolones and their derivatives.

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.

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