In:
ChemistrySelect, Wiley, Vol. 5, No. 21 ( 2020-06-08), p. 6312-6320
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.
Type of Medium:
Online Resource
ISSN:
2365-6549
,
2365-6549
DOI:
10.1002/slct.202000822
Language:
English
Publisher:
Wiley
Publication Date:
2020
detail.hit.zdb_id:
2844262-3
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