Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type 1.
Coxsackie B4
Type 1 diabetes
drug designing
enterovirus
environmental factors
lead compounds.
Journal
Current computer-aided drug design
ISSN: 1875-6697
Titre abrégé: Curr Comput Aided Drug Des
Pays: United Arab Emirates
ID NLM: 101265750
Informations de publication
Date de publication:
2020
2020
Historique:
received:
08
03
2019
revised:
27
06
2019
accepted:
01
08
2019
pubmed:
21
8
2019
medline:
7
4
2021
entrez:
21
8
2019
Statut:
ppublish
Résumé
Insulin-dependent Diabetes Mellitus Type 1 (T1D) also referred to as autoimmune diabetes. T1D is a chronic disease which is characterized by way of insulin deficiency. The deficiency is due to the loss of pancreatic β cells and leads to hyperglycemia. There are many factors which play a significant role in T1D disease pathogenicity including genetic predisposition, the immune system, and environmental factors. The environmental factors may include Coxsackie B4 virus, a small RNA virus. The objective of current in silico study is to identify active lead compounds against Coxsackie B4 virus, a small RNA virus which has been reported in diabetic patients after PCR. There is a need to predict inhibitors against TID caused by Coxsackie B4 viral protein that may be used as a drug against TID in the future. For this purpose, different bioinformatics databases and tools were used. The protein structure generation and validation, retrieval of ligands and their properties analysis were performed by different databases, web servers, and software tools. Moreover, the docking tools were used to identify the target site of the protein and interaction of different inhibitors with the target protein molecule. Based on the analysis, two lead compounds ZINC00034488 and ZINC00034585 were selected as potential drugs. These compounds are non-toxic and have best interaction energy and fulfill Lipinski rule, Veber rule, Ghose Rule, Weighted QED, Unweighted QED and BBB likeness parameters. Our work will help researchers to get an idea about the understanding of chemicals against Coxsackie B4 Viruses and helpful to design a drug and test these chemicals to overcome Diabetes Mellitus Type 1 caused by Coxsackie B4 virus.
Sections du résumé
BACKGROUND
BACKGROUND
Insulin-dependent Diabetes Mellitus Type 1 (T1D) also referred to as autoimmune diabetes. T1D is a chronic disease which is characterized by way of insulin deficiency. The deficiency is due to the loss of pancreatic β cells and leads to hyperglycemia. There are many factors which play a significant role in T1D disease pathogenicity including genetic predisposition, the immune system, and environmental factors. The environmental factors may include Coxsackie B4 virus, a small RNA virus.
OBJECTIVE
OBJECTIVE
The objective of current in silico study is to identify active lead compounds against Coxsackie B4 virus, a small RNA virus which has been reported in diabetic patients after PCR. There is a need to predict inhibitors against TID caused by Coxsackie B4 viral protein that may be used as a drug against TID in the future.
METHODS
METHODS
For this purpose, different bioinformatics databases and tools were used. The protein structure generation and validation, retrieval of ligands and their properties analysis were performed by different databases, web servers, and software tools. Moreover, the docking tools were used to identify the target site of the protein and interaction of different inhibitors with the target protein molecule.
RESULTS
RESULTS
Based on the analysis, two lead compounds ZINC00034488 and ZINC00034585 were selected as potential drugs. These compounds are non-toxic and have best interaction energy and fulfill Lipinski rule, Veber rule, Ghose Rule, Weighted QED, Unweighted QED and BBB likeness parameters.
CONCLUSION
CONCLUSIONS
Our work will help researchers to get an idea about the understanding of chemicals against Coxsackie B4 Viruses and helpful to design a drug and test these chemicals to overcome Diabetes Mellitus Type 1 caused by Coxsackie B4 virus.
Identifiants
pubmed: 31429693
pii: CAD-EPUB-100361
doi: 10.2174/1573409915666190820154422
doi:
Substances chimiques
Antiviral Agents
0
Carrier Proteins
0
Viral Nonstructural Proteins
0
2C protein, viral
EC 3.6.1.-
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
318-326Informations de copyright
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