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Computational evaluation of major components from plant essential oils as potent
inhibitors of SARS-CoV-2 spike protein
#MMPMID32834111
Kulkarni SA
; Nagarajan SK
; Ramesh V
; Palaniyandi V
; Selvam SP
; Madhavan T
J Mol Struct
2020[Dec]; 1221
(?): 128823
PMID32834111
show ga
COVID-19, caused by SARS-CoV-2 has recently emerged as a global pandemic. Intense
efforts are ongoing to find a vaccine or a drug to control the disease across the
globe. Meanwhile, alternative therapies are also being explored to manage the
disease. Phytochemicals present in essential oils are promising candidates which
have been known to possess wide range of therapeutic activities. In this study,
major components of several essential oils which are known for their
antimicrobial properties have been docked against the S1 receptor binding domain
of the spike (S) glycoprotein, which is the key target for novel antiviral drugs,
to ascertain their inhibitory effects based on their binding affinities. It has
been found that some monoterpenes, terpenoid phenols and phenyl propanoids such
as anethole, cinnamaldehyde, carvacrol, geraniol, cinnamyl acetate,
L-4-terpineol, thymol and pulegone from essential oils extracted from plants
belonging to families such as Lamiaceae, Lauraceae, Myrtaceae, Apiaceae,
Geraniaceae and Fabaceae are effective antiviral agents that have potential to
inhibit the viral spikeprotein.
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