Molecular Modeling and Structure-based Drug Discovery Studies of Aldose Reductase Inhibitors

A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors.

A novel approach that combines neural networks, computer docking and quantum mechanical method is developed to design potent aldose reductase inhibitors (ARIs). Neural networks is employed to determine the quantitative structure-activity relationship (QSAR) among the known ARIs. The physical descriptors of the neural networks, such as electronegativity and molar volume, are evaluated with first...

Structure-based enzyme inhibition mechanism studies of kaempferol and its prenylated derivatives as aldose reductase inhibitors using kinetics and molecular docking modeling

Synthesis and docking analysis of new heterocyclic system of tetrazolo[5',1':2,3][1,3,4]thiadiazepino [7,6-b]quinolines as aldose reductase inhibitors

Objective(s):In recent years, the chemistry of Tetrazolo[5',1':2,3][1,3,4]thiadiazepino [7,6-b]quinolines have received considerable attention owing to their synthetic and effective biological importance which exhibits a wide variety of biological activity. As the inhibitor of aldose reductase, the aforementioned compounds may have implication in preventing complications of diabetes. Materials...

Synthesis, activity, and molecular modeling studies of novel human aldose reductase inhibitors based on a marine natural product.

Aldose reductase (ALR2) has been implicated in the etiology of diabetic complications, including blindness. Because of the limited number of currently available drugs for the prevention of these long-term complications, the discovery of new ALR2 inhibitors appears highly desirable. In this study, a polybrominated diphenyl ether (1) naturally occurring in a marine sponge was found to inhibit rec...

Quantitative Structure Activity Relationship Analysis of Benzimidazole Derivatives as Aldose Reductase Inhibitors

Hyperglycemia is involved in the pathogenesis of diabetic neuropathy, retinopathy, nephropathy, and macro-vascular disease via multiple mechanisms, of which increased aldose reductase activity. Aldose reductase inhibitors, when administered from the onset of hyperglycemia, prevent the progression of polyol accumulation–linked complication. In this work, we report quantitative structure activity...