About: Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study

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About: Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study 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	Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study
Creator	Krupanidhi, S Peele, K Venkateswarulu, T Ayyagari, Vijaya Aishwarya, Babu, A Bobby, D Narayana, G
Source	Medline; PMC
abstract	In the present study, we explored phytochemical constituents of Tinospora cordifolia in terms of its binding affinity targeting the active site pocket of the main protease (3CL pro) of SARS-CoV-2 using molecular docking study and assessed the stability of top docking complex of tinosponone and 3CL pro using molecular dynamics simulations with GROMACS 2020.2 version. Out of 11 curated screened compounds, we found the significant docking score for tinosponone, xanosporic acid, cardiofolioside B, tembetarine and berberine in Tinospora cordifolia. Based on the findings of the docking study, it was confirmed that tinosponone is the potent inhibitor of main protease of SARS-CoV-2 with the best binding affinity of −7.7 kcal/mol. Further, ADME along with toxicity analysis was studied to predict the pharmacokinetics and drug-likeness properties of five top hits compounds. The molecular dynamics simulation analysis confirmed the stability of tinosponone and 3CL pro complex with a random mean square deviation (RMSD) value of 0.1 nm. The computer-aided drug design approach proved that the compound tinosponone from T. cordifolia is a potent inhibitor of 3CL main protease of SARS-CoV-2. Further, the in vitro and in vivo-based testing will be required to confirm its inhibitory effect on SARS-CoV-2. Communicated by Ramaswamy H. Sarma
has issue date	2020-07-06(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1787226
bibo:pmid	32627715
has license	no-cc
sha1sum (hex)	73a20061dd07d598f03315534271a87a2c65fc4e
schema:url	https://doi.org/10.1080/07391102.2020.1787226
resource representing a document's title	Screening of phytochemical compounds of Tinospora cordifolia for their inhibitory activity on SARS-CoV-2: an in silico study
has PubMed Central identifier	PMC7441789
has PubMed identifier	32627715
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:73a20061dd07d598f03315534271a87a2c65fc4e#body_text
is schema:about of	named entity 'SARS-CoV-2' named entity 'study' named entity 'computer-aided drug design' named entity 'mol' named entity 'ADME' named entity 'predict' named entity 'compound' named entity 'SARS-CoV-2' named entity 'PHYTOCHEMICAL' named entity 'PROTEASE' named entity 'TEMBETARINE' named entity 'MAIN' named entity 'STABILITY' covid:arg/73a20061dd07d598f03315534271a87a2c65fc4e named entity 'acid' named entity 'SARS-CoV-2' named entity 'screened' named entity 'SARS-CoV-2' named entity 'inhibitor' named entity 'deviation' named entity 'Tinospora cordifolia' named entity 'study' named entity 'protease' named entity 'SARS-CoV-2' named entity 'Tinospora cordifolia' named entity 'T. cordifolia' named entity 'GROMACS' named entity 'SARS-CoV-2' named entity 'binding affinity' named entity 'berberine' named entity 'active site' named entity 'binding affinity' named entity 'protease' named entity 'phytochemical compounds' named entity 'Tinospora cordifolia' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'receptor' named entity 'SARS-CoV-2' named entity 'kcal' named entity 'Tinospora cordifolia' named entity 'ORF' named entity 'protease' named entity 'phytochemical' named entity 'immune response' named entity 'ligand' named entity 'phytochemicals' named entity 'AMES test' named entity 'toxicity' named entity 'T. cordifolia' named entity 'IL-6' named entity 'Coronaviruses' named entity 'steroids' named entity 'ubiquitin' named entity 'T. cordifolia' named entity 'antioxidant' named entity 'PDB' named entity 'T. cordifolia' named entity 'genomes' named entity 'GLN' named entity 'CYP450' named entity 'polyprotein' named entity 'medicinal plant' named entity 'T. cordifolia' named entity '3CLpro' named entity 'proteases' named entity 'organ failure' named entity 'T. cordifolia' named entity 'hydrogen bond' named entity 'Tinospora cordifolia' named entity 'enzyme' named entity 'palmarin' named entity 'molecular weight' named entity 'protease'

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