Inhibition of 2C Coxsackie B Virus Protein to Decrease Pathogenicity of Diabetes Mellitus Type 1
| Autor: | Amina Amin, Adnan Riaz, Muhammad Nadeem Iqbal, Muhammad Rasheed, Rana Aamir Diwan, Muhammad Shahid, Muhammad Wasim Sajid, Saddia Bano |
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| Rok vydání: | 2020 |
| Předmět: |
Coxsackievirus Infections
Disease Viral Nonstructural Proteins Biology medicine.disease_cause Bioinformatics Antiviral Agents 01 natural sciences Virus Diabetes mellitus Drug Discovery medicine Genetic predisposition Humans Coxsackie B virus Type 1 diabetes Coxsackie B4 virus 010405 organic chemistry General Medicine medicine.disease biology.organism_classification Enterovirus B Human 0104 chemical sciences Molecular Docking Simulation 010404 medicinal & biomolecular chemistry Diabetes Mellitus Type 1 Drug Design Molecular Medicine Enterovirus Carrier Proteins |
| Zdroj: | Current Computer-Aided Drug Design. 16:318-326 |
| ISSN: | 1573-4099 |
| Popis: | 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: 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: 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: 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: 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. |
| Databáze: | OpenAIRE |
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