In Silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants' Spike Glycoprotein.

Olha OvchynnykovaJordhan D BoothTrey M CocroftKostyantyn M Sukhyy Karina Kapusta

Published in: Current computer-aided drug design (2024)

The outcomes of this investigation hold significant potential for the utilization of a homology modeling approach for the prediction of RBD's secondary structure based on its sequence when the 3D structure of a mutated protein is not available. This opens the opportunities for further advancing the drug discovery process, offering novel avenues for the development of multifunctional, non-toxic natural medications.

Keyphrases

drug discovery
sars cov
drug delivery
human health
amino acid
respiratory syndrome coronavirus
molecular docking
risk assessment
cancer therapy
metabolic syndrome
coronavirus disease
small molecule