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

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

Document Type: Research Article

Publication date: March 1, 2018

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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