Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and toxicological properties.

BACKGROUND: The current health concern to the entire world is the chronic respiratory disease caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy is still lacking, and the investigations from across the world for proper drug/vaccine development towards disease control are in progress. The Coronavirus replication takes place by the conversion of the polypeptide into functional protein and this occurs due to the key enzyme Main protease (Mpro). Therefore, identification of natural and effective Mpro inhibitors could be a safe and promising approach for COVID-19 control. METHODS: The present in silico study evaluates the effect of bioactive compounds found in Eucalyptus and Corymbia species essential oil on Mpro by docking. Molecular docking of the major seven compounds of essential oil (citronellol, alpha-terpineol, eucalyptol, d-limonene, 3-carene, o-cymene, and alpha-pinene) with Mpro was studied by AutoDock 4.2, and the properties were analysed by PreADMET and Biovia Discovery Studio visualizer. RESULTS: The calculated parameters such as binding energy, hydrophobic interactions, and hydrogen bond interactions of 6LU7 (Mpro) with Eucalyptus and Corymbia volatile secondary metabolites represented its scope as an effective therapy option against covid-19. Among the docked compounds, eucalyptol shows the least binding energy without toxicity. CONCLUSIONS: The outcome of this study reported that the essential oil of Eucalyptus and Corymbia species, mainly eucalyptol can be utilized as a potential inhibitor against COVID-19 and also it can be used in its treatment. Hence, further analysis was required to explore its potential application in medicine.

Anticancer activity of Adiantum capillus veneris and Pteris quadriureta L. in human breast cancer cell lines.

Breast cancer is the most common cancer worldwide that costs lives of millions of people every year. Plant products with potential anticancer activities have become a vital source of novel agents in treating cancer. Adiantum capillus veneris (ACV) and Pteris Quadriureta (PQ) are such traditional herbs with potential pharmacological properties. In this study, both crude methanol extract and gold nanoparticles of ACV and PQ were tested for their anticancer activities in MCF7 and BT47 cell lines. By using GC-MS, we have identified 23 and 28 bioactive compounds in ACV and PQ respectively. We analysed the effects of ACV and PQ nanoparticles on various proteins involved in cell cycle and apoptosis using western blotting and PCR. With the help of flow cytometry, we measured number of cells undergoing apoptosis. We found that both the crude extract and nanoparticles have anti-proliferative and apoptosis inducing properties against MCF7 and BT47 cell lines. We also performed molecular docking to check whether there were any interactions between proteins involved in apoptosis and cell cycle and bioactive compounds present in the plant extracts. By using docking analysis, we also showed that phytol and eicosapentaenoic acid present in ACV and PQ interact with Bcl2 and cyclin D1. These findings demonstrate that ACV and PQ possess anticancer activities by modulating proteins involved in cell cycle and apoptosis. ACV and PQ that effectively modulate various oncogenic molecules can be used as promising agent for cancer therapy.