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Deprecated: Implicit conversion from float 265.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 J+Biomol+Struct+Dyn 2022 ; 40 (19): 9429-9442 Nephropedia Template TP
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How to face COVID-19: proposed treatments based on remdesivir and hydroxychloroquine in the presence of zinc sulfate Docking/DFT/POM structural analysis #MMPMID34033727
Ben Hadda T; Berredjem M; Almalki FA; Rastija V; Jamalis J; Emran TB; Abu-Izneid T; Esharkawy E; Rodriguez LC; Alqahtani AM
J Biomol Struct Dyn 2022[]; 40 (19): 9429-9442 PMID34033727show ga
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(OH(2))(2)] moiety is of crucial role to fight against viruses and bacteria strains. [Formula: see text]Communicated by Ramaswamy H. Sarma.