How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate. Docking/DFT/POM structural analysis.
Taibi Ben HaddaMalika BerredjemFaisal A AlmalkiVesna RastijaJoazaizulfazli JamalisTalhah Bin EmranTareq Abu-IzneidEman EsharkawyLuis Cruz RodriguezAli M AlqahtaniPublished in: Journal of biomolecular structure & dynamics (2021)
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. The combination of a pharmacophore site with a redox [Metal(OH2)2] moiety is of crucial role to fight against viruses and bacteria strains. [Formula: see text]Communicated by Ramaswamy H. Sarma.
Keyphrases
- gram negative
- molecular dynamics
- sars cov
- multidrug resistant
- molecular docking
- oxide nanoparticles
- molecular dynamics simulations
- density functional theory
- escherichia coli
- staphylococcus aureus
- heavy metals
- pseudomonas aeruginosa
- small molecule
- health risk
- silver nanoparticles
- metal organic framework
- biofilm formation
- health risk assessment
- human milk
- plasmodium falciparum
- energy transfer