About: In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19

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About: In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19 Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
Creator	Sahoo, Suban Vardhan, Seshu
Source	ArXiv; Elsevier; Medline; PMC
abstract	Virtual screening of phytochemicals was performed through molecular docking, simulations, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e., 3CLpro (main protease), PLpro (papain-like protease), SGp-RBD (spike glycoprotein-receptor binding domain), RdRp (RNA dependent RNA polymerase) and ACE2 (angiotensin-converting enzyme 2). The in silico computational results revealed that the phytochemicals such as glycyrrhizic acid, limonin, 7-deacetyl-7-benzoylgedunin, maslinic acid, corosolic acid, obacunone and ursolic acid were found to be effective against the target proteins of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like licorice, neem, tulsi, citrus and olives can be used to formulate suitable therapeutic approaches in traditional medicines.
has issue date	2020-07-28(xsd:dateTime)
bibo:doi	10.1016/j.compbiomed.2020.103936
bibo:pmid	32738628
has license	no-cc
sha1sum (hex)	e6667c1dd82f18d3a9e6a658367218e07b87e99a
schema:url	https://doi.org/10.1016/j.compbiomed.2020.103936
resource representing a document's title	In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
has PubMed Central identifier	PMC7386496
has PubMed identifier	32738628
schema:publication	Comput Biol Med
resource representing a document's body	covid:e6667c1dd82f18d3a9e6a658367218e07b87e99a#body_text
is schema:about of	named entity 'potential' named entity 'The' named entity 'drugs' named entity 'glycyrrhizic acid' named entity 'revealed' named entity 'therapeutic' named entity 'RNA dependent RNA polymerase' named entity 'SARS-CoV-2' named entity 'selected' named entity 'In silico' named entity 'MEDICINES' named entity '7-DEACETYL-7-BENZOYLGEDUNIN' named entity 'COMPUTATIONAL' named entity 'RNA POLYMERASE' named entity 'SGP-' named entity 'DESIGN DRUGS' named entity 'MEDICINAL PLANTS' named entity 'target' named entity 'medicinal plants' named entity 'analogous' named entity 'virus' named entity 'phytochemicals' named entity 'SARS-CoV-2' named entity 'PLpro' named entity 'phytochemicals' named entity 'olives' named entity 'licorice' named entity 'revealed' named entity 'limonin' named entity 'limonoids' named entity 'papain' named entity 'SARS-CoV-2' named entity 'RdRp' named entity 'corosolic acid' named entity 'deacetyl' named entity 'therapeutic approaches' named entity 'protease' named entity 'PLpro' named entity 'protease' named entity 'toxicity' named entity 'pharmaceutical' named entity 'phytochemicals' named entity 'quinone' named entity 'PLpro' named entity 'van der Waals' named entity 'approved drugs' named entity 'active site' named entity 'hydrophobic' named entity 'China' named entity 'glycyrrhizic acid' named entity 'catalytic triad' named entity 'pharmacokinetic' named entity 'EMBL-EBI' named entity 'cardiorenal disease' named entity 'corosolic acid' named entity 'Ramachandran plot' named entity 'protein' named entity '8.2' named entity 'noncovalent interactions' named entity 'RCSB' named entity 'hydroxychloroquine' named entity 'social distancing' named entity 'phytochemicals' named entity '7.5' named entity 'kcal' named entity 'phytochemical' named entity 'squared deviations' named entity 'SARS-CoV-2' named entity 'glycyrrhizic acid' named entity 'phytochemicals' named entity 'phytochemicals' named entity '9.9' named entity 'virion' named entity 'RdRp' named entity 'kcal' named entity 'limonin' named entity 'phytochemical' named entity 'COVID-19' named entity 'protein' named entity 'ACE2'

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