About: Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation

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About: Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation 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	Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation
Creator	Thi, Nguyen Thi, Tran Thuy, Thi Hoa, Tran My, Ai Anh, Van Bui, ] Dieu, Xuan Duong, ] Hai, Thi Hieu, Trung Hue, Van Huynh, ] Le, ] Loan, Thi Nguyen, ] Nhung, Ai Pham, ] Quang, Tuan Tat, Van Triet, Thanh Trung, Tien Tung, Thanh Vo, ]
Source	Medline; PMC
abstract	GC‐MS was applied to identify 24 main substances in Melaleuca cajuputi essential oil (TA) extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the TA from Thua Thien Hue, Vietnam over the Angiotensin‐Converting Enzyme 2 (ACE2) protein in human body ‐ the host receptor for SARS‐CoV‐2 and the main protease (PDB6LU7) of the SARS‐CoV‐2 using docking simulation has been studied herein. The results indicate that the ACE2 and PDB6LU7 proteins were strongly inhibited by 10 out of 24 compounds accounting for 70.9% in the TA. The most powerful anticoronavirus activity is expressed in the order: Terpineol (TA2) ≈ Guaiol (TA5) ≈ Linalool (TA19) > Cineol (TA1) > β‐Selinenol (TA3) > α‐Eudesmol (TA4) > γ‐Eudesmol (TA7). Interestingly, the synergistic interactions of these 10 substances of the TA exhibit excellent inhibition into the ACE2 and PDB6LU7 proteins. The docking results orient that the natural Melaleuca cajuputi essential oil is considered as a valuable resource for preventing SARS‐CoV‐2 invasion into human body.
has issue date	2020-06-02(xsd:dateTime)
bibo:doi	10.1002/slct.202000822
bibo:pmid	32572383
has license	no-cc
sha1sum (hex)	d1c4040605c82ec7b32ad685dc41d18173251863
schema:url	https://doi.org/10.1002/slct.202000822
resource representing a document's title	Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation
has PubMed Central identifier	PMC7300966
has PubMed identifier	32572383
schema:publication	ChemistrySelect
resource representing a document's body	covid:d1c4040605c82ec7b32ad685dc41d18173251863#body_text
is schema:about of	named entity 'essential oil' named entity 'extracted' named entity 'SARS-CoV-2' named entity 'Melaleuca cajuputi' named entity 'proteins' named entity 'inhibited' named entity 'Evaluation' named entity 'MAIN' named entity 'PROTEASE' covid:arg/d1c4040605c82ec7b32ad685dc41d18173251863 named entity 'powerful' named entity 'active' named entity 'compounds' named entity 'studied' named entity 'host' named entity 'fresh' named entity 'Thua Thien Hue' named entity 'receptor' named entity 'human body' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'Simulation' named entity 'Melaleuca cajuputi' named entity 'RMSD' named entity 'hydrophobic' named entity 'antifungal' named entity 'ACE2' named entity '10.8' named entity 'RMSD' named entity 'essential oil' named entity 'SARS-CoV-2' named entity 'tea tree' named entity 'TA4' named entity 'UniProtKB' named entity 'ligand' named entity 'ACE2' named entity 'amino acid' named entity 'SARS-CoV-2' named entity 'organic compounds' named entity 'essential oil' named entity 'TA3' named entity 'SARS-CoV-2' named entity 'γ-terpinene' named entity 'Phe' named entity 'molecular dynamics' named entity 'Gly' named entity 'Glu' named entity 'ACE2' named entity 'kcal' named entity 'TA4' named entity 'essential oil' named entity 'ACE2' named entity 'Vietnam' named entity 'RMSD' named entity 'γ-terpinene' named entity 'ligand' named entity 'kcal' named entity 'essential oil'

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