Eighteen active substances, including 17 organosulfur compounds found in garlic essential oil (T), were identified by GC−MS analysis. For the first time, using the molecular docking technique, we report the inhibitory effect of the considered compounds on the host receptor angiotensin-converting enzyme 2 (ACE2) protein in the human body that leads to a crucial foundation about coronavirus resistance of individual compounds on the main protease (PDB6LU7) protein of SARS-CoV-2. The results show that the 17 organosulfur compounds, accounting for 99.4% contents of the garlic essential oil, have strong interactions with the amino acids of the ACE2 protein and the main protease PDB6LU7 of SARS-CoV-2. The strongest anticoronavirus activity is expressed in allyl disulfide and allyl trisulfide, which account for the highest content in the garlic essential oil (51.3%). Interestingly, docking results indicate the synergistic interactions of the 17 substances, which exhibit good inhibition of the ACE2 and PDB6LU7 proteins. The results suggest that the garlic essential oil is a valuable natural antivirus source, which contributes to preventing the invasion of coronavirus into the human body. Figure 1. Picture of garlic (A. sativum L.).Article
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.
Stabilization for tetrylone complexes,
which carry ylidone(0) ligands
[(CO)
5
W-X (YCp*)
2
] (X = Ge, Sn, Pb; Y = B–Tl), has become an active
theoretical research because of their promising application. Structure,
bonding, and quantum properties of the transition-metal donor–acceptor
complexes were theoretically investigated at the level of theory BP86
with several types of basis sets including SVP, TZVPP, and TZ2P+.
The optimized structures reveal that all ligands X (YCp*)
2
are strongly bonded in tilted modes to the metal fragment W(CO)
5
, and Cp* rings are mainly η
5
-bonded to atom
X. DFT-based bonding analysis results in an implication that the stability
of W–X bond strength primarily stems from the donation (CO)
5
W ← X(YCp*)
2
formed by both σ- and
π-bondings and the electrostatic interaction Δ
E
elstat
. The W–X bond possesses a considerable
polarizability toward atom X, and analysis on its hybridization is
either sp
2
-characteristic or mainly p-characteristic. EDA-NOCV-based
results further imply that the ligands XY perform as significant σ-donors
but minor π-donors. The visual simulations of NOCV pairs and
the deformation densities assemble a comprehensive summary on different
components of the chemical bond via σ- and π-types in
the complexes. This work contributes to the literature as an in-depth
overview on predicted molecular structures and quantum parameters
of the complexes [(CO)
5
W-X(YCp*)
2
] (X = Ge,
Sn, Pb; Y = B–Tl), conducive to either further theoretical
reference or extending experimental research.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.