Amina Amin, Muhammad A. Rasheed*, Rana A. Diwan, Muhammad Shahid, Saddia Bano, Adnan Riaz, Muhammad N. Iqbal and Muhammad W. Sajid Pages 318 - 326 ( 9 )
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.
Coxsackie B4, drug designing, enterovirus, environmental factors, lead compounds, Type 1 diabetes.
Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal, Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal, Department of Community Medicine, Sahiwal Medical College, Sahiwal, Government Mian Meer THQ Hospital, Lahore, Research Center for Modeling and Simulations, National University of Sciences and Technology, Islamabad, School of Computer Science and Technology, Dalian University of Technology, Dalian, Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal, Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Sahiwal