Open AccessThe Role of Molecular Modeling and Bioinformatics in Treating a Pandemic Disease: The Case of COVID-19
Author(s) -
Abdallah S. Abdelsattar,
Zahraa M. El-Awadly,
Mai Abdelgawad,
Fayrouz Mahmoud,
Sahar A. Allam,
Mohamed A. Helal
Publication year - 2021
Publication title -
the open covid journal
Language(s) - English
Resource type - Journals
ISSN - 2666-9587
DOI - 10.2174/2666958702101010216
Subject(s) - in silico , drug repositioning , computational biology , pandemic , biology , virtual screening , structural bioinformatics , bioinformatics , coronavirus , drug , disease , virology , covid-19 , medicine , infectious disease (medical specialty) , drug discovery , pharmacology , genetics , gene , protein structure , biochemistry , pathology
The COVID-19 pandemic first appeared in Wuhan, China, in December 2019 in a cluster of pneumonia patients. The causative agent was found to be SARS-CoV-2. Here, we are summarizing current treatment strategies and highlighting the role of bioinformatics, molecular modeling, and structural biology during the COVID-19 pandemic. There are different pharmacological treatments, mostly repurposed drugs, employed for the treatment of COVID-19, including antiviral drugs, corticosteroids, biologic drugs, antibiotics, antifungal agents, and anticoagulants. Some immune-based therapies are also under evaluation, including convalescent plasma, IL-1, IL-6 inhibitors, and interferons. Different bioinformatics networks are established to provide information about the structure, transcriptome, and pathogenicity of the virus. The genotyping analysis for SARS-CoV-2 is also useful in identifying different mutations, SNPs, and conservative domains along the viral genome. Cryo-EM and X-ray diffraction had a crucial role in determining the structure of viral proteins such as spike (S) protein, main protease, and RdRp. NMR had a minor role and determining the structure of nucleocapsid (N) protein only. Several docking studies were performed to predict the interaction of certain FDA-approved drugs with known efficacy and toxicity, while others used natural products. Among different study types, in silico drug prediction and repurposing have the lowest risk with less off-target results. Therefore, bioinformatics and in silico studies have an important role during pandemics in providing information about viral structure and function and predicting potential treatments.