Molecular docking prediction of carvone and trans‐geraniol inhibitability towards SARS‐CoV‐2

Abstract

Abstract Carvone and geraniol, well‐known by their biological activity, could be promising natural inhibitors for angiotensin‐converting enzyme 2 (UniProtKB‐Q9BYF1), SARS‐CoV‐2 main protease (PDB‐6LU7), and SARS‐CoV‐2 spike glycoprotein (PDB‐6VSB). Quantum properties of R‐(‐)‐carvone (CA1), S‐(+)‐carvone (CA2), and trans‐geraniol (GE) were examined using density functional theory (DFT). Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Lipinski's criteria were utilised to preliminarily screen drug‐likeness of the potential inhibitors. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. The overall inhibitability of the ligands follows the order GE > CA2 > CA1. Their biologically rigid conformation is given by RMSD registering under 2 Å in any systems. The expected inhibition is explainable by topographical complementarity between the inhibitory aducts. All the candidates are predicted compatible with pharmaceutical applications in physiological environments. Their high polarisability is also conducive to inhibitory activity towards highly polarised protein‐structures. The study proposes carvone and geraniol to be promising for natural medication‐assisted agents supporting treatment against infection caused by SARS‐CoV‐2.