Effect of essential oil of Santalum album against covid-19, lung cancer and streptococcal pneumonia: an Insilco approach

Abstract

The respiratory tract diseases are the leading cause of death worldwide. Considering the disease related to the lower respiratory tract infections the mortality rate of lung cancer is 1.6 million every year worldwide. The COVID-19 which is regarded as global pandemic has killed 1.34 million globally. Until 2017 about 2.56 million people had died due to bacterial pneumonia, therefore, targeting these diseases, the present work aims to explore the potential of 35 bioactive compounds and essential oils from Santalum album against the SARS CoV-2 spike protein (PDB Id: 7KJ3), asbestos carcinogenesis responsible human c-Met Kinase (PDB Id: 2WD1), Streptococcus pneumoniae pneumolysin toxin (PDB Id: 5AOF) as drug targets through in-silico molecular docking using AutoDock 4.2. Sixteen compounds were shortlisted for molecular docking after screening through Lipinski’s rule of oral drug likeliness. The following compounds ? – Bergamotenol and cis - Lanceol showed the lowest binding energy of -8.170 and -8.164 kcals/mol out of 16 compounds tested against the SARS CoV-2 spike protein, Cis - Lanceol (-9.341 kcal/mol) and cis- ? – Santalol (-9.060 kcal/mol) were effective against the human c-Met Kinase, Cis- Lanceol (-7.362 Kcal/mol) and dodecane (-7.186 kcal/mol) showed the highest potential against the S. pneumonia pneumolysin toxin. The pharmacokinetic and toxicity properties of these compounds were predicted. Thus, these bioactive compounds can further be investigated under in-vitro and in-vivo clinical trials to be used as potential drug candidates