NDLI: Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors

Content Provider	Springer Nature Link
Author	Kumar, Hirdesh Shah, Anup Sobhia, M. Elizabeth
Copyright Year	2011
Abstract	Aldose reductase (ALR2) plays a vital role in the etiology of long-term diabetic microvascular complications (DMCs) such as retinopathy, nephropathy and neuropathy. It initializes the polyol pathway and under hyperglycemic conditions, catalyzes the conversion of glucose into sorbitol in the presence of NADPH. Many ALR2 inhibitors have been withdrawn from clinical trial studies due to their cross reactivity with other analogues enzymes or due to impairment with detoxification role of ALR2. To address these issues we characterized the possible rationalities behind the selectivity problem associated with the enzyme-inhibitor interactions. Novel molecules were designed for the induce fit cavity region of ALR2. Docking studies were carried out using Glide to analyze the binding affinity of the designed molecules for ALR2. The analysis showed that the designed ALR2 inhibitors are selective for ALR2 over its close analogs. These inhibitors are also specific for the induced cavity region of ALR2 and do not interfere with the detoxification role of ALR2. Figure The currently available ALR2 inhibitors alter the detoxification role of ALR2 while the newly designed ALR2 inhibitors prevent the conversion of glucose without altering the detoxification role of ALR2
Starting Page	1791
Ending Page	1799
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	5
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-08-12
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	ALR2 Detoxification Docking Induced fit cavity Selectivity Specificity Health Informatics Life Sciences Computer Application in Life Sciences Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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