SYNTHESIS, REGRESSION ANALYSIS, DOCKING STUDIES OF ISONIAZID-BASED COMPOUNDS AS ANTI-TUBERCULOSIS THERAPEUTIC AGENTS
2023
Parmar, Anup | Patle, Manoj | Bisen, Chandrakant | Patle, Rajkumar | Katre, Lalit | Bhagat, Gajadhar
In the drug-design process, a structure-activity relationship is a method for the estimation of the biological activity of the newly designed unknown molecules by using regression analysis. This method aims to develop a mathematical relationship between the structural features of molecules (descriptors) and the property of interest, i.e. biological activity based on reference molecules. Based on this relationship, biological activity can be predicted for newly designed molecules. Initially, the molecules with known biological activities were considered as a Training set for regression analysis model-building purposes. The properties module from Datawarrior is used to calculate descriptors related to the molecule's structural features. Employing the structure-activity relationship method a significant relationship is developed between these descriptors with observed biological activity in the form of a mathematical equation. This mathematical equation calculates the newly designed molecules' biological activity. In the present study, the new substituted Isoniazid molecules are designed and optimized and their descriptors were calculated using Datawarrior modules. Then by using the Regression analysis model, their biological activities are calculated. The molecules with good biological activity are subjected to inhibition studies for the protein 1QPQ by the molecular docking method to confirm the inhibition activity of these molecules against Mycobacterium tuberculosis. Thus, based on regression analysis study and docking studies of substituted isoniazid derivatives, we can conclude that the Isoniazid derivatives reported here can be a good therapeutic agent against tuberculosis.
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