The New Coronavirus (SARS-CoV-2): A Comprehensive Review on Immunity and the Application of Bioinformatics and Molecular Modeling to the Discovery of Potential Anti-SARS-CoV-2 Agents

Abstract

On March 11, 2020, the World Health Organization (WHO) officially declared the outbreak caused by the new coronavirus (SARS-CoV-2) a pandemic. The rapid spread of the disease surprised the scientific and medical community. Based on the latest reports, news, and scientific articles published, there is no doubt that the coronavirus has overloaded health systems globally. Practical actions against the recent emergence and rapid expansion of the SARS-CoV-2 require the development and use of tools for discovering new molecular anti-SARS-CoV-2 targets. Thus, this review presents bioinformatics and molecular modeling strategies that aim to assist in the discovery of potential anti-SARS-CoV-2 agents. Besides, we reviewed the relationship between SARS-CoV-2 and innate immunity, since understanding the structures involved in this infection can contribute to the development of new therapeutic targets. Bioinformatics is a technology that assists researchers in coping with diseases by investigating genetic sequencing and seeking structural models of potential molecular targets present in SARS-CoV2. The details provided in this review provide future points of consideration in the field of virology and medical sciences that will contribute to clarifying potential therapeutic targets for anti-SARS-CoV-2 and for understanding the molecular mechanisms responsible for the pathogenesis and virulence of SARS-CoV-2.

Report of the National Institutes of Health SARS-CoV-2 Antiviral Therapeutics Summit

“…When choosing the preclinical tools to test compounds in vitro and in vivo, the choice of cell type is crucial for cell assays. Orthogonal assays as well as AI are necessary tools to complement discovery efforts [ 101 ]. In vivo models can help determine if a drug is capable of engaging a target tissue.…”

Design of Novel Enantiopure Dispirooxindolopyrrolidine-Piperidones as Promising Candidates toward COVID-19: Asymmetric Synthesis, Crystal Structure and In Silico Studies

“…peak/hole/e Å −3 0.14/-0.17. Flack parameter 0.00 (7). Data were collected using graphite monochromated CuK α radiation λ = 1.54178 Å and have been deposited at the Cambridge Crystallographic Data Centre as CCDC 2170410.…”

“…Structural characterization of many SARS-CoV-2 drug targets allowed extensive use of molecular modelling and bioinformatics tools in investigating methods of diagnosis, prevention and treatment of SARS-CoV-2. Therefore, many computational studies have been conducted for repurposing and identifying novel promising therapeutic agents acting on various drug targets of SARS-CoV-2 [6][7][8].…”

T Helper 17 Response to Severe Acute Respiratory Syndrome Coronavirus 2: A Type of Immune Response with Possible Therapeutic Implications

“…In the lymph nodes, CD4 T lymphocytes are activated by DCs in the presence of IL-12, which differentiates into Th1 effector cells. These produce IL-2 and IFN gamma that acts on CD8 T lymphocytes and B lymphocytes to assist in their differentiation into cytotoxic cells and immunoglobulin M (IgM)producing plasmocytes (37,77,88). These CD8 T lymphocytes collaborate to decrease viral replication and lysate the virus-infected cells in the lung tissue.…”