期刊
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
卷 29, 期 10, 页码 801-821出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/1062936X.2018.1517278
关键词
CoMFA; CoMSA; pharmacophore mapping; variable elimination; phenylcarbamic acids
类别
资金
- SANOFI-AVENTIS Pharma Slovakia
The current study examines in silico characterization of the structure-inhibitory potency for a set of phenylcarbamic acid derivatives containing an N-arylpiperazine scaffold, considering the electronic, steric and lipophilic properties. The main objective of the ligand-based modelling was the systematic study of classical comparative molecular field analysis (CoMFA)/comparative molecular surface analysis (CoMSA) performance for the modelling of in vitro efficiency observed for these phenylcarbamates, revealing their inhibitory activities against a virulent Mycobacterium tuberculosis H37Rv strain. We compared the findings of efficiency modelling produced by a standard 3D methodology (CoMFA) and its neural counterparts (CoMSA) regarding multiple training/test subsets and variables used. Moreover, systematic space inspection, splitting values into the analysed training/test subsets, was performed to monitor statistical estimator performance while mapping the probability-driven pharmacophore pattern. Consequently, a pseudo-consensus' 3D-quantitative structure-activity relationship (3D-QSAR) approach was applied to retrieve an average' pharmacophore hypothesis by the investigation of the most densely populated training/test subpopulations to specify the potentially important factors contributing to the inhibitory activity of phenylcarbamic acid analogues. In addition, examination of descriptor-based similarity with a principal component analysis (PCA) procedure was employed to visualize noticeable variations in the performance of these molecules with respect to their structure and activity profiles.
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