Antibacterial study of 3-(2-amino-6-phenylpyrimidin-4-yl)-N-cyclopropyl-1-methyl-1H-indole-2-carboxamide derivatives: CoMFA, CoMSIA analyses, molecular docking and ADMET properties prediction
Journal of Molecular Structure, ISSN: 0022-2860, Vol: 1177, Page: 275-285
2019
- 15Citations
- 29Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Article Description
Because of the rapid increase in deaths due to Staphylococcus aureus ( S. aureus ) infection, significant resources have been invested over the past decade in new treatments. Successful therapy requires amalgam of therapies to delineate the pathogen while providing protection to the host cell. With this idea, indole-pyrimidine hybrids have been used to develop new antibacterial agents. This heterocyclic has a fundamental role in medicinal chemistry and serves as a key model for the development of various therapeutic agents including broad-spectrum antibacterial drugs. In this study, we have employed combined studies of Three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking which are validated by in silico ADME prediction; those methods have been performed on indole-pyrimidine hybrids against S. aureus. 3D-QSAR study was applied using Comparative Molecular Field Analysis (CoMFA) with Q 2 of 0.560, R 2 of 0.925, and Comparative Molecular Similarity Indices Analysis (CoMSIA) with Q 2 of 0.577, R 2 of 0.876. The predictive ability of these models was determined using a test set of molecules that gave acceptable predictive correlation (R 2 test ) values 0.729 and 0.737 of CoMFA and CoMSIA respectively. Developed models and Docking methods provide guidance to design molecules with enhanced activity.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022286018311554; http://dx.doi.org/10.1016/j.molstruc.2018.09.073; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85054765740&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022286018311554; https://dx.doi.org/10.1016/j.molstruc.2018.09.073
Elsevier BV
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