Abstract
SARS-CoV-2, an etiological agent of COVID-19, has been the reason for the unexpected global pandemic, causing severe mortality and imposing devastative effects on public health. Despite extensive research work put forward by scientist around globe, so far, no suitable drug or vaccine (safe, affordable, and efficacious) has been identified to treat SARS-CoV-2. As an alternative way of improvising the COVID-19 treatment strategy, that is, strengthening of host immune system, a great deal of attention has been given to phytocompounds from medicinal herbs worldwide. In a similar fashion, the present study deliberately focuses on the phytochemicals of three Indian herbal medicinal plants viz., Mentha arvensis, Coriandrum sativum, and Ocimum sanctum for their efficacy to target well-recognized viral receptor protein through molecular docking and dynamic analyses. Nucleocapsid phosphoprotein (N) of SARS-CoV-2, being a pivotal player in replication, transcription, and viral genome assembly, has been recognized as one of the most attractive viral receptor protein targets for controlling the viral multiplication in the host. Out of 127 phytochemicals screened, nine (linarin, eudesmol, cadinene, geranyl acetate, alpha-thujene, germacrene A, kaempferol-3-O-glucuronide, kaempferide, and baicalin) were found to be phenomenal in terms of exhibiting high binding affinity toward the catalytic pocket of target N-protein. Further, the ADMET prediction analysis unveiled the non-tumorigenic, noncarcinogenic, nontoxic, non-mutagenic, and nonreproductive nature of the identified bioactive molecules. Furthermore, the data of molecular dynamic simulation validated the conformational and dynamic stability of the docked complexes. Concomitantly, the data of the present study validated the anti-COVID efficacy of the bioactives from selected medicinal plants of Indian origin.
Highlights
A year has been completed since the unprecedented emergence of severe acute respiratory syndrome coronavirus (SARS-CoV-2), the pandemic menace prevails till date
As far as strategies of SARS-CoV-2 spread are concerned, the significant virulence traits including immune evasion, replication inside host, and transmission from human-to-human are the major barriers for clinicians and other healthcare workers to treat and prevent COVID-19 (Chan et al, 2020; Li et al, 2020; Prompetchara, et al, 2020)
Given the prominence that boosting/strengthening the immune status of an individual would be a convincing alternative to prevent COVID infectivity, we deliberately investigated three selective medicinal herbs against one of the most important structural proteins named nucleocapsid phosphoprotein, which is a least variable and highly conserved structure of CoV (Lin et al, 2014)
Summary
A year has been completed since the unprecedented emergence of severe acute respiratory syndrome coronavirus (SARS-CoV-2), the pandemic menace prevails till date. SARS-CoV-2 is a positive-sense single-stranded (+ss) RNA virus that belongs to the family Coronaviridae and genera Betacoronavirus It infects a wide range of host, including human, cattle, pigs, cats, and birds. In human, it causes various symptoms, from mild respiratory infections, fever, dyspnea, lung lesions (Li et al, 2005; Killerby et al, 2018), and enteric disease to severe life-threatening pneumonia (de Wit et al, 2016; Killerby et al, 2018; Phan et al, 2020a; Huang et al, 2020; Li et al, 2020; Parry, 2020; Riou and Althaus, 2020). As far as strategies of SARS-CoV-2 spread are concerned, the significant virulence traits including immune evasion, replication inside host, and transmission from human-to-human are the major barriers for clinicians and other healthcare workers to treat and prevent COVID-19 (Chan et al, 2020; Li et al, 2020; Prompetchara, et al, 2020)
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