Introduction
Coronaviruses (CoV) have single-stranded RNA that infect animals and Humans. Our current understanding is definedas the virus genome sequences and moderate epidemiological and clinical data [1].
In December 2019, the epidemic of coronavirus was reported from Wuhan, China that also transferred from animals to humans [2].
The spike glycoprotein (S) of coronavirus is cut into two subunits (S1 and S2). The S1 subunit is beneficial in receptor binding and the S2 subunit helps membrane fusion [3]. Therefore it is desired to investigate the spike glycoprotein of the 2019-nCoV to understand its function, novel features interactions, and structural features using computational tools [1].
In the analysis, the SARS-CoV-2 spike protein directly binds to the host cell surface ACE2 receptor helping virus entry and replication [13].
The 2019- nCoV spike glycoprotein contains 4 insertions. The amino acid positions introduced in 2019-nCoV were the corresponding residues in HIV-1 gp120 and HIV-1 Gag. The first 3 inserts (insert 1, 2 and 3) were aligned to short segments of amino acid residues in HIV-1 gp120, the insert 4 aligned to HIV-1 Gag. The insert 1 (6 amino acid residues) and insert 2 (6 amino acid residues) in the spike glycoprotein of 2019-nCoV are 100% as same as to the residues mapped to HIV-1 gp120. The insert 3 (12 amino acid residues) in 2019-nCoV was corresponded maps to HIV-1 gp120 for gaps, and the insert 4 (8 amino acid residues) maps to HIV-1 Gag for gaps [1].
There are several capability therapeutic approaches, that one of them is the spike protein-based vaccine. Developments of a spike1 subunit protein-based drug that can interact with it maybe have good effect. Because may rely on the fact that ACE2 is the SARS-CoV- 2 receptors [13-14].
Yet, no SARS‐CoV‐2 therapeutics were available, even if some treatment options which await acceptance have been published, including several broad-spectrum antivirals such as favipiravir and remdesivir and the anti‐malaria drug chloroquine [10]. It seems that Rheumatoid arthritis (RA), a chronic inflammatory disease that may result in important disability, was connected with COVID‐19 [19].
A new hypothesis suggested that angiotensin receptor 1 (AT1R) inhibitors might be beneficial for patients infected by COVID‐19 [10]. Then it was guessed that anti-human-interleukin 6 receptors may be a proposal drug with COVIN19. Because the renin-angiotensin system (RAS) is a central mediator in the development of hypertension and associated cardiovascular diseases [9], it was a suggestion to apply AT1R antagonists such as losartan and telmisartan as SARS‐CoV‐2 therapeutics for treating patients before the development of acute respiratory syndrome remains unproven until tried. At the time of writing this brief commentary, the end of the COVID‐19 epidemic is not in sight and forceful actions are required (and being done) for containing its spread and death rate [10].
The drugs were suggested that their effects were approved already on treatment Rheumatoid arthritis (anakinra [20, 22], chloroquine [10]), HIV-1 protease (comostate, lamivudine, pepstatin [13,15]), angiotensin-converting enzyme 2(losartan [6]), antiviral(favipiravir[21]) and cancer (ribavirin [23]) as well as analyzed as therapeutic targets. These targets were objects of interest in different areas of biomedical and pharmaceutical research and the progress and evaluation of bioinformatics, molecular modeling, computer-aided drug design, and analytical tools. Molecular Modeling for the prediction of Selective drugs and their collaborators were focused on the selection of them since the last decade, with the help of molecular modeling methods in some instances.
Development of advanced computational methods for bioinformatics, molecular modelingand drug design, introduces known therapeutic targets to refine and use algoritms.