About: In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
Creator	Behera, Lambodar Donde, Ravindra Gouda, Gayatri Vadde, Ramakrishna Vemula, Sarojamma Kumar Gupta, Manoj
Source	Medline; PMC
abstract	Recent outbreak of Coronavirus disease (COVID-19) pandemic around the world is associated with ‘severe acute respiratory syndrome’ (SARS-CoV2) in humans. SARS-CoV2 is an enveloped virus and E proteins present in them are reported to form ion channels, which is mainly associated with pathogenesis. Thus, there is always a quest to inhibit these ion channels, which in turn may help in controlling diseases caused by SARS-CoV2 in humans. Considering this, in the present study, authors employed computational approaches for studying the structure as well as function of the human ‘SARS-CoV2 E’ protein as well as its interaction with various phytochemicals. Result obtained revealed that α-helix and loops present in this protein experience random movement under optimal condition, which in turn modulate ion channel activity; thereby aiding the pathogenesis caused via SARS-CoV2 in human and other vertebrates. However, after binding with Belachinal, Macaflavanone E, and Vibsanol B, the random motion of the human ‘SARS-CoV2 E’ protein gets reduced, this, in turn, inhibits the function of the ‘SARS-CoV2 E’ protein. It is pertinent to note that two amino acids, namely VAL25 and PHE26, play a key role while interacting with these three phytochemicals. As these three phytochemicals, namely, Belachinal, Macaflavanone E & Vibsanol B, have passed the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) property as well as ‘Lipinski’s Rule of 5s’, they may be utilized as drugs in controlling disease caused via SARS-COV2, after further investigation. Communicated by Ramaswamy H. Sarma
has issue date	2020-04-15(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1751300
bibo:pmid	32238078
has license	no-cc
sha1sum (hex)	2d31393114c5940a17a7994f5f24423fea1bed3f
schema:url	https://doi.org/10.1080/07391102.2020.1751300
resource representing a document's title	In-silico approaches to detect inhibitors of the human severe acute respiratory syndrome coronavirus envelope protein ion channel
has PubMed Central identifier	PMC7171389
has PubMed identifier	32238078
schema:publication	J Biomol Struct Dyn
resource representing a document's body	covid:2d31393114c5940a17a7994f5f24423fea1bed3f#body_text
is schema:about of	named entity 'channel' named entity 'NCBI' named entity 'Discovery Studio' named entity 'SARS-CoV2' named entity 'SARS-CoV2' named entity 'glycoprotein' named entity 'protein' named entity 'SARS-CoV' named entity 'SARS-CoV2' named entity 'Comparative sequence analysis' named entity 'protein' named entity 'carboxyl end' named entity 'inflammasome' named entity 'protein' named entity 'ion channel' named entity 'medicinal properties' named entity 'protein' named entity 'PDB' named entity 'SARS-CoV2' named entity 'WHO' named entity 'ligand' named entity 'Protein Data Bank' named entity 'phytochemicals' named entity 'protein' named entity 'QSAR' named entity 'SARS-CoV' named entity 'binding energy' named entity 'solvation' named entity 'protein backbone' named entity 'kcal' named entity 'protein stability' named entity 'SARS-CoV' named entity 'SARS-CoV2' named entity 'protein' named entity 'Coronaviruses' named entity 'severe acute respiratory syndrome' named entity 'SARS-CoV2' named entity 'oligomerize' named entity 'pathogenesis' named entity 'RMSD' named entity 'SARS-CoV' named entity 'Metabolism' named entity 'Discovery Studio' named entity 'SARS-CoV2' named entity 'ligand' named entity 'VAL25' named entity 'SARS-CoV2' named entity 'SARS-CoV2' named entity 'solvation' named entity 'life cycle' named entity 'approved drugs' named entity 'protein' named entity 'SARS-CoV2' named entity 'protein' named entity 'conformations' named entity 'ADMET' named entity 'kcal' named entity 'nested set' named entity 'septic shock' named entity 'free energy' named entity 'Hydrophobic' named entity 'amino acid' named entity 'protein' named entity 'common cold' named entity 'PDB' named entity 'Solvent' named entity 'virus' named entity 'DrugBank' named entity 'GROMACS' named entity 'phytochemicals' named entity 'protein' named entity 'hydrogen' named entity 'phytochemicals' named entity 'vertebrates' named entity 'CASTp' named entity 'pentameric protein'

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