Hybrid Docking-QSAR Studies of 1, 4-dihydropyridine-3, 5-Dicarboxamides as Potential Antitubercular Agents

Author(s): Yasaman Rasouli, Asghar Davood*

Journal Name: Current Computer-Aided Drug Design

Volume 14 , Issue 1 , 2018

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Graphical Abstract:


Background: Tuberculosis is one of the main medical problems and some people are suffering still from this infectious disease. 1, 4-dihydropyridines are multi-target ligands that recently are recognized as anti-tubercular agents.

Methods: In the current research, computational studies were conducted of some synthesized 1, 4- dihydropyridine-3, 5-dicarboxamides in non-hydrolyzed and hydrolyzed forms to find the drugreceptor interactions profile.

Results: Among equations obtained for non-hydrolyzed compounds, the model with better statistical parameters such as R2= 0.9462, q2 of LOO= 0.8318 and q2 of LMO= 0.7987 was considered as the best one and EEig08d, LAI, Mor23m, GATS3e, Mor28m descriptors were identified as the most significant factors that affect the biological activity of non-hydrolyzed compounds.

Conclusion: In the hydrolyzed compounds, the model which has R2= 0.9731, q2 of LOO= 0.91154462 and q2 of LMO= 0.742 was considered as the best one and Mor27e and BEHv2 were also revealed as the most important descriptors in hydrolyzed compounds.

Keywords: Docking, quantitative structure-activity relationship, tuberculosis, 1, 4-dihydropyridine, QSAR, InhA.

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Article Details

Year: 2018
Published on: 21 March, 2018
Page: [35 - 53]
Pages: 19
DOI: 10.2174/1573409913666170426154045
Price: $65

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