Eucalyptus Essential Oil Bioactive Molecules from against SARS-CoV-2 Spike Protein: Insights from Computational Studies
Arun Sharma, Inderjeet Kaur · Research Square · 2021
Abstract Background: SARS-CoV-2 (COVID-19), a positive single stranded RNA virus, member of corona virus family, is spreading its tentacles across the world due to lack of drugs at present. Being associated with cough, fever, and respiratory distress, this disease caused more than 15 % mortality worldwide. Due to its vital role in virus replication, Spike (S) protein has recently been regarded as a suitable target for drug design. The present in silico docking study was designed to evaluate the effect of potent 12 bioactive molecules present in essential oils of eucalyptus plant leaves against Spike (S) protein from SARS-CoV-2. Till date there is no work is undertaken on in-silico analysis of these compounds against Spike (S) protein of SARS-CoV-2. In the present study, molecular docking studies were conducted by using Patchdock analysis. Material and methods: Protein Interactions Calculator was used for protein interactions. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) profile was also studied. Results: The calculated parameters such as docking score indicated effective binding of all bioactive components especially Toruatone to COVID-19 S-protein. Interactions results indicated that, Spike (S) protein / Toruatone complexes forms hydrogen and hydrophobic interactions. Furthermore, our study also highlights the key finding that the S2 domain of COVID-19 spike glycoprotein potentially interacts with Toruatone. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) studies provided guidelines and mechanistic scope for identification of potent anti-COVID 19 drugConclusions: Therefore, essential oil from eucalyptus may represent potential herbal treatment to act as COVID-19 Spike (S) protein inhibitor, a finding which must be validated in Vivo. However, further research is necessary to investigate their potential medicinal use.