Abstract:
: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.
journal_name
J Mol Structjournal_title
Journal of molecular structureauthors
Kulkarni SA,Nagarajan SK,Ramesh V,Palaniyandi V,Selvam SP,Madhavan Tdoi
10.1016/j.molstruc.2020.128823keywords:
["Antiviral","COVID-19","Essential oils","Phytochemicals","SARS-CoV-2"]subject
Has Abstractpub_date
2020-12-05 00:00:00pages
128823eissn
0022-2860issn
1872-8014pii
128823journal_volume
1221pub_type
杂志文章相关文献
文献大全abstract::A potential new drug to treat SARS-CoV-2 infections and chloroquine analogue, 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol (DD1) has been here synthesized and characterized by FT-IR, 1H-NMR, 13C-NMR, ultraviolet-visible, ESI-MS and single-crystal X-ray diffraction. DD1 was optimized in gas phase, aqueous and DMSO solutio...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2021.130005
更新日期:2021-05-15 00:00:00
abstract::Vast amount of research has been recently conducted to discover drugs for efficacious treatment of corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to treat this illness was a springboard towards new methods for improving the adequacy of these drugs. The effective treatme...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2021.129979
更新日期:2021-05-05 00:00:00
abstract::The pandemic of COVID-19 has an unprecedented impact on global health and economy. The novel SARS-CoV-2 is recognized as the etiological agent of current outbreak. Because of its contagious human-to-human transmission, it is an utmost global health emergency at present. To mitigate this threat many scientists and rese...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2021.129953
更新日期:2021-05-05 00:00:00
abstract::Azadirachta Indica (Neem) extracts have been known for their anti-bacterial and other effects since ancient times. The present work examines the inhibitory activity of Neem extracts on Papain like protease (PLpro) of the novel coronavirus SARS-CoV-2. The activity is analysed by molecular docking study along with molec...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2020.129390
更新日期:2021-03-05 00:00:00
abstract::Based on the importance of protease enzymes in functioning some viruses particularly coronaviridae, we have carried out an in silico investigation on the biologically important, yet unmapped phenomenon of activity and internal dynamics of COVID-19 main protease (Mpro) via applying finite-temperature all-atom molecular...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2020.129235
更新日期:2021-01-05 00:00:00
abstract::Compounds with dihydroquinoline-4(1H)-one nuclei have been reported in the literature for being important in the development of medicines due to their broad spectrum of activities. In this way, the structural knowledge of this class becomes relevant for obtaining new materials with desired biological properties. This ...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2020.128559
更新日期:2020-11-05 00:00:00
abstract::A group of new nitro substituted benzoxazinones (3a-k) were synthesized from easily available 4-nitroanthranilic acid. All the synthesized compounds were characterized by FT-IR, 1H NMR, 13C NMR, mass spectrometry and elemental analysis. Anti-proliferative and pro-apoptotic potential of all the synthesized compounds (3...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2020.128252
更新日期:2020-08-15 00:00:00
abstract::In the present study, a comparative Raman vibrational analysis of alpha-cyano-4-hydroxycinnamic acid (4CHCA) and its derivative, alpha-cyano-3-hydroxycinnamic acid (3CHCA), was performed. The Raman spectra of the 4CHCA and 3CHCA in solid form were obtained and analyzed to determine differences between the two structur...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2015.03.056
更新日期:2015-08-15 00:00:00
abstract::We have used a novel microwave-assisted method developed in our laboratories to synthesize a series of ruthenium-thiosemicarbazone complexes. The new thiosemicarbazone ligands are derived from benzo[d][1,3]dioxole-5-carbaldehyde (piperonal) and the complexes are formulated as [(diimine)(2)Ru(TSC)](PF(6))(2) (where the...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2011.02.029
更新日期:2011-04-19 00:00:00
abstract::Recent discoveries have established the fact that RNA is capable of acting as an enzyme. In this study two different types of molecular orbital calculations, INDO and ab initio, were used in an attempt to assess the structural/functional role of the Mg2+ hydrated complex in ribozyme reactions. Preliminary studies in...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/0166-1280(88)80119-2
更新日期:1988-01-01 00:00:00
abstract::Structurally diverse piperazine-based compounds hybrid with thiadiazole, isatin or with sulfur/nitrogen, functionalities were synthesized. The structures of the new compounds were established based on their spectral data and elemental analysis. The physicochemical, bioactivity scores and pharmacokinetic behavior of al...
journal_title:Journal of molecular structure
pub_type: 杂志文章
doi:10.1016/j.molstruc.2021.131020
更新日期:2021-12-05 00:00:00