Abstract:
:Diabetes is very much known as a wide-spread disorder all around the world with serious complications for the diabetic patient. In order to reduce these complications, inhibition the activity of aldose reductase (AR) and cyclooxygenase-2 (COX-2) enzymes is a proposed pathway. Within this work potency of curcumin (CUR) for the proposed enzymatic inhibition has been performed by the in silico methodologies. The main purposes of this work; evaluating first, the effect of original CUR on each of AR and COX-2 enzymes; second, the best CUR derivative for the individual action; third, the best CUR derivative with common effect on both enzymes, the results have been analyzed. The results based on the scoring factors of 66 derivatives indicated that C60 could be seen specific for AR and C62 could be seen specific for COX-2 enzyme. Further analysis indicated that C19 could be considered as a ligand with common Rank for interactions with both enzymes. The quantitative EB results indicated that the strength of interacting ligand…target complexes of C19, C60 and C62 are stronger than original inhibitors of AR and COX-2 whereas this trend has not been seen for the complexes of original CUR. The qualitative representations of interacting counterparts revealed that he proposed ligands could interact with those important parts of enzymes, especially NADPH of AR besides proper amino acids of active site for both of AR and COX-2 enzymes. The in silico methodologies have been performed based on Density Functional Theory calculations and Molecular Docking simulations. Communicated by Ramaswamy H. Sarma.
journal_name
J Biomol Struct Dynjournal_title
Journal of biomolecular structure & dynamicsauthors
Mirzaei M,Harismah K,Soleimani M,Mousavi Sdoi
10.1080/07391102.2020.1800513subject
Has Abstractpub_date
2020-07-31 00:00:00pages
1-7eissn
0739-1102issn
1538-0254pub_type
杂志文章abstract::The development of SrtA inhibitors targeting the biothreat organism namely Bacillus anthracis was achieved by the combined approach of pharmacophore modeling, binding interactions, electron transferring capacity, ADME, and Molecular dynamics studies. In this study, experimentally reported Ba-SrtA inhibitors (pyridazin...
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journal_title:Journal of biomolecular structure & dynamics
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