Abstract
As of June 2020, the coronavirus disease 19 (COVID-19) caused by the 2019 new type coronavirus (2019-nCoV) infected more than 7,000,000 people worldwide and caused the death of more than 400,000 people. The aim of this study was to investigate the molecular interactions between monoterpenoids and spike protein of 2019-nCoV together with the cellular proteases [transmembrane serine protease 2 (TMPRSS2), cathepsin B (CatB), and cathepsin L (CatL)]. As a result of the relative binding capacity index (RBCI) analysis, carvone was found to be the most effective molecule against all targets when binding energy and predicted (theoretical) IC50 data were evaluated together. It was found to exhibit drug-likeness property according to the Lipinski’s rule-of-five. Carvone has also been determined to be able to cross the blood-brain barrier (BBB) effectively, not a substrate for P-glycoprotein (P-gp), not to inhibit any of the cytochrome P molecules, and to have no toxic effects even on liver cells. In addition, the LD50 dose of carvone in rats was 1.707 mol/kg. Due to its interaction profile with target proteins and excellent pharmacokinetic properties, it has been concluded that carvone can be considered as an alternative agent in drug development studies against 2019-nCoV.
Highlights
Some Coronaviridae viruses are in circulation among people and are known to cause mild respiratory infections (Corman et al, 2019)
The aim of this study was to investigate the molecular interactions between monoterpenoid hydrocarbons (Figure 1 and Table 1), which constitute an important group of plant essential oils, and i) receptor binding domain (RBD) of the spike protein of 2019-nCoV and ii) cellular proteases (TMPRSS2, cathepsin B (CatB) and cathepsin L (CatL))
The overall quality factor (OQF) calculated by the ERRAT server of TMPRSS2, which was created as the homology model, was 92.92% (Figure 3)
Summary
Some Coronaviridae viruses are in circulation among people and are known to cause mild respiratory infections (Corman et al, 2019). It has been established that 2 important members of this family are transmitted from animals to humans and cause serious infections. These are severe acute respiratory syndrome coronavirus (SARSCoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). SARS was first seen in Guangdong, China in 2002 and quickly spread to other countries. This variant caused 8,096 people to become infected and 774 of these individuals died (De Wit et al, 2016). The spread of the pandemic that emerged in the period of 2002–2003 has been prevented by using traditional methods such as restricting people’s travel and isolation of sick individuals, just like today (Hoffmann et al, 2020)
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