Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins

Abstract

The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID), and then, applied against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) proteins and human angiotensin-converting enzyme 2 (hACE2). Applying molecular docking and AutoDock Vina software, a total of 496 individual interactions were detected for sesquiterpenes along with SARS-CoV-2 proteins and hACE2 human angiotensin converting enzyme-2 protein. The findings showed considerable binding affinity of sesquiterpenes with the tested macromolecules. In that, β-selinene from C. langsdorffii displayed the best energy (-7.2 kcal mol-1) and showed strong interactions with the amino acids of the SARS-CoV-2 M-Pro protein. Spathulenol from C. cajucara strongly interacted with human ACE2, with a binding energy of -7.1 kcal mol-1. Meanwhile, γ-eudesmol from S. guianensis presented the lowest binding energy (-7.5 kcal mol-1) by interacting with the SARS-CoV-2 M-Pro complex. Additionally, measurements were performed aiming to evaluate the best sesquiterpenes binding interactions with the main proteins and its homologue files. According to results, these Brazilian essential oils hold antiviral potential being a rich source for further in vitro and in vivo studies focusing on herbal therapeutic adjuvants against SARS-CoV-2 infections.