engleski

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

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 physicochemical properties of remdesivir and hydroxychloroquine compounds by the computational approach. DFT, docking, and POM analyses also identify antiviral pharmacophore sites of both compounds. 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 = Cu, Ni, Zn, Co, Ru, Pt). The obtained bioinformatic results showed the potent antiviral/antibacterial activity of the prepared 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. Density-Functional Theory (DFT) is used to calculate the optimized structure of the remdesivir and hydroxychloroquine. The molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT, revealing some physicochemical properties of the remdesivir and hydroxychloroquine.

remdesivir ; hydroxychloroquine ; azithromycin ; anti-COVID-19 drugs ; DFT ; docking ; POM (Petra/Osiris/Molinspiration) theory

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