Homology modeling and molecular docking of Natural metabolites from eucalyptus essential oil against SARS-CoV-2 spike protein

Abstract

SARS-CoV-2 spreading its tentacles across the world as a major world pandemic. There is race to develop suitable drug and vaccine for this disease. Due to lack of drugs at present, various anti-HIV drugs have been repurposed.  Due to its vital role in virus replication, Spike (S) protein has recently been regarded as a suitable target for drug design. With an urgent and key need for safe and effective drug to combat this disease, we have explored 12 bioactive compounds from eucalyptus oil against Spike (S) protein from SARS-CoV-2. SWISS-MODEL was used for homology modeling. Molecular docking studies were conducted by using Patchdock analysis. Protein Interactions Calculator was used for protein interactions. Pharmacokinetics and In-silico ADMET profile (absorption, distribution, metabolism, excretion and toxicity) was also studied. Docking score showed effective binding of all bioactive molecules especially Toruatone to COVID-19 S-protein. Interactions results indicated that, Spike (S) protein / Toruatone complexes forms hydrogen and hydrophobic interactions. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) studies provided guidelines and mechanistic scope for identification of potent anti-COVID 19 drug. This study highlights the potential of existing bio-active components from  essential oil from eucalyptus  to act as anti-COVID-19 drugs.