Abstract
SARS-CoV-2 (COVID-19), member of corona virus family, is a positive single stranded RNA virus. Due to lack of drugs it is spreading its tentacles across the world. Being associated with cough, fever, and respiratory distress, this disease caused more than 15% mortality worldwide. Mpro/3CLpro has recently been regarded as a suitable target for drug design due to its vital role in virus replication. The current study focused on the inhibitory activity of eucalyptol (1,8 cineole), an essential oil component from eucalyptus oil, against Mpro/3CLprofrom SARS-CoV-2. Till date there is no work is undertaken on in-silico analysis of this compound against Mpro/3CLproof SARS-CoV-2. Molecular docking studies were conducted by using 1-click dock tool and Patchdock analysis. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) profile were also studied. The calculated parameters such as docking score indicated effective binding of eucalyptol to COVID-19 Mpro protein. Active site prediction revealed the involvement of active site residues in ligand binding. Interactions results indicated that, Mpro/3CLpro/eucalyptol complexes forms hydrophobic interactions. ADMET studies provided guidelines and mechanistic scope for identification of potent anti-COVID 19 drug. Therefore, eucalyptol may represent potential herbal treatment to act as COVID-19 Mpro/3CLproinhibitor, a finding which must be validated in vivo.
Highlights
A new corona virus, 2019-n-corona viruses (CoVs), caused a pandemic of pulmonary disease (COVID-19) in the city of Wuhan, has since spread globally (Liu and Wang, 2020)
The current study focused on the inhibitory activity of eucalyptol (1,8 cineole), an essential oil component from eucalyptus oil, against Mpro/3CLprofrom severe acute respiratory syndrome (SARS)-CoV-2
In the field of drug discovery, medicinal plants are advantageous as they are utilized as a safe herbal alternative by humans for centuries and many new drugs and active ingredients are derived from herbal products
Summary
A new corona virus, 2019-n-CoV, caused a pandemic of pulmonary disease (COVID-19) in the city of Wuhan, has since spread globally (Liu and Wang, 2020). The virus has been named as SARS-CoV-2, because the genome (RNA) of virus is 82% identical to the SARS coronavirus (SARS-CoV). Some preliminary studies have investigated potential combinations that include anti-malarial drug hydroxychloroquine, and anti-HIV vaccines can be used to treat COVID-19 infections. The main protease (Mpro/chymotrypsin-like protease called as 3CLpro) from COVID-19, represents a potential best target among coronaviruses (Rodríguez-Morales et al, 2020). The 3D structure of SARS-CoV-2 Mpro/3CLprois highly identical to that of the SARS-CoV Mpro/3CLpro, as observed from the 96% sequence identity. Due to its key role on virus replication, Mpro is measured to be a key target for drug development to combat viral
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