GC-FID based aromatic profiling and molecular docking studies of lemon grass (Cymbopogon citratus L.) essential oil as novel therapeutic for SARS-Cov2 spike protein

ABSTRACT

SARS-CoV-2 (COVID-19) caused more than 15 % mortality worldwide. Spike (S) protein has recently been regarded as a suitable target for drug design. The present in silico docking study was designed to evaluate the effect of potent bioactive molecule citral present in essential oils of lemon grass plant leaves against Spike (S) protein from SARS-CoV-2. Till date there is no work is undertaken on in-silico analysis of these compounds against Spike (S) protein of SARS-CoV-2. In the present study, GC-FID (gas chromatography with flame-ionization detection) based aroma profile, molecular docking studies were conducted by using Patchdock analysis. Protein Interactions Calculator was used for protein interactions. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) profile was also studied. GC-FID revealed citral as major compound in lemon grass oil. The calculated parameters such as docking score indicated effective binding of citral to COVID-19 S-protein. Interactions results indicated that, Spike (S) protein/citral complexes forms hydrophobic interactions. In-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) studies provided guidelines and mechanistic scope for identification of potent anti-COVID 19 drug. Therefore, essential oil from lemon grass may represent potential herbal treatment to act as COVID-19 Spike (S) protein inhibitor. © 2022, Moroccan Institute of Scientific and Technical Information. All rights reserved.