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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.
Ben Hadda, Taibi; Berredjem, Malika; Almalki, Faisal A; Rastija, Vesna; Jamalis, Joazaizulfazli; Emran, Talha Bin; Abu-Izneid, Tareq; Esharkawy, Eman; Rodriguez, Luis Cruz; Alqahtani, Ali M.
  • Ben Hadda T; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.
  • Berredjem M; Laboratory of Applied Chemistry & Environment, Faculty of Science, University Mohammed the first, Oujda, Morocco.
  • Almalki FA; Laboratory of Applied Organic Chemistry LCOA, Synthesis of Biomolecules and Molecular Modelling Group, Badji-Mokhtar - Annaba University, Annaba, Algeria.
  • Rastija V; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.
  • Jamalis J; Department of Agroecology and Environmental Protection, Faculty of Agrobiotechnical Sciences Osijek, Josip Juraj Strossmayer University of Osijek, Osijek, Croatia.
  • Emran TB; Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, Johor, Malaysia.
  • Abu-Izneid T; Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, Bangladesh.
  • Esharkawy E; Drug Discovery, GUSTO A Research Group, Chittagong, Bangladesh.
  • Rodriguez LC; Pharmaceutical Sciences, College of Pharmacy, Al Ain University, Al Ain, UAE.
  • Alqahtani AM; Department of Plant Ecology and Range Management, Ecology and Dry Lands Agriculture Division, Desert Research Center, Mathef El-Mataria, Egypt.
J Biomol Struct Dyn ; : 1-14, 2021 May 25.
Article in English | MEDLINE | ID: covidwho-2283311
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 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.
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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1930161

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.1930161