Sekhon, Gurprit and Singh, Balvinder and Singh, Ranvir (2021) Role of Cys-298 in specific recognition of glutathione by aldose reductase. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. pp. 1-9.
Full text not available from this repository. (Request a copy)Abstract
Aldose reductase (AR) is an NADPH-dependent oxidoreductase that is well-studied for its role in Diabetes Mellitus. Glutathione conjugated aldehydes are efficiently catalysed by AR. We have employed molecular dynamics simulations to investigate the dynamics of a glutathione analog, γ-glutamyl-S-(1,2-di-carboxyethyl)-cysteinyl-glycine (DCEG), into the binding pocket of AR. Study revealed that backbone nitrogens of Ala-299 and Leu-300 form a tiny pocket gated by thiol group of Cys-298. The glycine moiety of DCEG was able to displace the thiol group of Cys-298 to make hydrogen bond interactions with backbone of Ala-299, Leu-300, and Leu-301. This study provides the details of the dynamic interactions of DCEG in the binding pocket of AR, and shall aid in the design/discovery of differential inhibitors against AR.Communicated by Ramaswamy H. Sarma.
| Item Type: | Article |
|---|---|
| Additional Information: | Copyright of this article belongs to OPEN ACCESS |
| Uncontrolled Keywords: | Aldose reductase; diabetes; glutathione; molecular dynamics; polyol pathway |
| Subjects: | Q Science > QR Microbiology |
| Depositing User: | Dr. K.P.S.Sengar |
| Date Deposited: | 28 Mar 2022 10:20 |
| Last Modified: | 28 Mar 2022 10:20 |
| URI: | http://crdd.osdd.net/open/id/eprint/2741 |
Actions (login required)
 |
View Item |
