Quantum-mechanic study of protein E of SARS-CoV-2 as a new potential candidate in therapeutic development to combat prolonged COVID-19

We built a quantum model of the short hydrophilic N-terminal domain (NTD) of the wild-type SARS-CoV-2 virus E protein (Envelope). Applying density functional theory (DFT), we identified zones of maximum reactivity, physicochemical properties, their frontier molecular orbitals, and the most reactive sites susceptible to modification of the NTD. The research strategy was to use the quantum-level electronic interactions and transitions of the atoms that make up the NTD. Research reports show the high mutation of the receptor binding domain (RBD) of the Spike protein of the SARS-CoV-2 virus, generating new variants of the virus that evade detection, decreasing the efficiency of vaccination, generating a type of long COVID that damages the brain, contributing to diseases such as Alzheimer’s and Parkinson’s. Our results are very useful for the development of more effective treatments for long-term COVID-19, including the NTD of the E protein as a new therapeutic target for vaccine development.