Elucidating Drug-Enzyme Interactions and Their Structural Basis for Improving the Affinity and Potency of Isoniazid and Its Derivatives Based on Computer Modeling Approaches

Elucidating Drug-Enzyme Interactions and Their Structural Basis for Improving the Affinity and Potency of Isoniazid and Its Derivatives Based on Computer Modeling Approaches

The enoyl-ACP reductase enzyme (InhA) from M. tuberculosis is recognized as the primary target of isoniazid (INH), a first-line antibiotic for tuberculosis treatment. To identify the specific interactions of INH-NAD adduct and its derivative adducts in InhA binding pocket, molecular docking calculat...

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Bibliographic Details
Main Authors: Auradee Punkvang, Patchreenart Saparpakorn, Supa Hannongbua, Peter Wolschann, Pornpan Pungpo
Format: Article
Language:English
Published: MDPI AG 2010-04-01
Series:Molecules
Subjects:
isoniazid
CoMFA
CoMSIA
docking
quantum chemical calculations
Online Access:http://www.mdpi.com/1420-3049/15/4/2791/

Internet

http://www.mdpi.com/1420-3049/15/4/2791/

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