Exploiting Modeling Studies for Evaluating the Potential Antiviral Activities of some Clinically Approved Drugs and Herbal Materials against SARS-CoV-2: Theoretical Studies toward Hindering the Virus and Blocking the Human Cellular Receptor

This research theoretically modeled the binding interaction of the Sars-Cov-2 (Spike protein) utilizing molecular docking with some potential repurposed antiviral medications and two botanical products (Curcumin and Quercetin). Molecular docking between the drugs and the Sars-Cov-2 proteins reflecting the pure electrostatic forces and H-bond formation is complemented with the DFT results that shed light on the electronic nature of the interactions. Moreover, DFT computations provide invaluable information about the drug reactivity indices calculated from the energies of the frontier orbitals. The DFT results indicate intermolecular electron donor-acceptor interaction besides the H-bond formation. Most of the considered medication molecules act as electron-sink candidates except EIDD-2801 (molnupiravir), the electron donor. The theoretical results show the high possibility of blocking the human cellular entry against Sare-Cov-2 via strong interaction of the drugs with its peptide sequence (β6) measured by the high binding energy of docking or weakening its activity due to the electronic donor-acceptor interactions indicated by reactivity indices computed from the frontier molecular orbitals. © 2023 Taylor & Francis Group, LLC.

Impact of magnesium, zinc, selenium, copper, and iodine food supplements on SARS-CoV, SARS-CoV-2 viruses and their adducts with human ACE2 enzyme: A Computational Based Investigation

In a search for drugs of the potential impact on SARS-CoV and SARS-CoV-2, we have chosen different forms of metal-based food supplements to investigate. We computed their binding to specific peptide sequences of the spike virus S-protein: angiotensin-converting enzyme 2 (ACE2) interface-drug binding adduct. Manual docking was applied. The chosen molecules located themselves to achieve minimum energy geometries, resulting in limiting the viral recognition of the host cells or disturbing the host-virus interactions. Based on the HOMO – LUMO frontier orbitals, we successfully used the computed reactivity indices to explain the simulation results. The results are compared with that similarly simulated interactions between the protein/protein and the experimentally allowed remdesivir drug that has been granted emergency use authorization by the FDA. These computationally based findings also suggest that the simple computational indices and methods could point to promising medicines to help with the fight against COVID-19. However, in vivo and in vitro, experimental validation is now required. © 2021 National Information and Documentation Center (NIDOC).