Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator

• Published in: Results in Chemistry Vol. 6; p. 101105
• Main Authors: Sharma, Prateek, Thakur, Aman, Goyal, Anju, Singh Grewal, Ajmer
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-12-2023; Elsevier
• Subjects: 2D-QSAR; Diabetes mellitus; Glucokinase; Glucokinase activator; Molecular docking; Glucokinase activator; Glucokinase; Diabetes mellitus; Molecular docking; 2D-QSAR
• ISSN: 2211-7156; 2211-7156
• DOI: 10.1016/j.rechem.2023.101105

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Glucokinase is one of the key enzymes for the management of diabetes mellitus. Although the literature has reported numerous molecules for lowering the blood glucose level, still no single moiety has been developed for the management of diabetes mellitus. So, there is an urgent need for the development of newer glucokinase activators. To address this issue, we developed a 2D-QSAR model for the development of novel potent glucokinase activators from the 28 reported 4-sulfonyl-2-pyridone molecules. This 2D-QSAR model was further validated through molecular docking simulations and ADMET analysis was also performed on these molecules. The developed 2D-QSAR model was found to be reliable, statistically acceptable, and highly predictable. Molecular docking studies on these molecules further validated our 2D-QSAR model.