How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis

10, May 2021 |

Authors:

Abstract

Remdesivir and hydroxychloroquine derivatives form two important classes of heterocyclic compounds. They are known for their anti-malarial biological activity. This research aims to analyze the physico- chemical properties of remdesivir and hydroxychloroquine compounds by the computational approach. DFT, docking, and POM analyses also identify antiviral pharmacophore sites of both com- pounds. The antiviral activity of hydroxychloroquine compound’s in the presence of zinc sulfate and azithromycin is evaluated through its capacity to coordinate transition metals (M ¼ Cu, Ni, Zn, Co, Ru, Pt). The obtained bioinformatic results showed the potent antiviral/antibacterial activity of the pre- pared mixture (Hydroxychloroquine/Azithromycin/Zinc sulfate) for all the opportunistic Gram-positive, Gram-negative in the presence of coronavirus compared with the complexes Polypyridine-Ruthenium- di-aquo. The postulated zinc(II) complex of hydroxychloroquine derivatives are indeed an effective antibacterial and antiviral agent against coronavirus and should be extended to other pathogens. Received 6 December 2020 Accepted 10 May 2021 KEYWORDS Remdesivir; hydroxychloro- quine; azithromycin; anti- COVID-19 drugs; DFT; docking; POM (Petra/Osiris/ Molinspiration) theory The combination of a pharmacophore site with a redox [Metal(OH 2 ) 2 ] moiety is of crucial role to fight against viruses and bacteria strains.