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

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.

Communicated by Ramaswamy H. Sarma

Keywords:

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

Acknowledgements

T. Ben Hadda acknowledges the offer of the local facilities by Prof Yassine Zarhloule, the President of Mohammed Premier University. The authors would like to thank the deanship of scientific research at Umm Al-Qura University for supporting this work by Grant Code: (20UQU0044DSR).

Disclosure statement

All authors declare no conflict of interest.

Additional information

Funding

This work was financially supported by The General Directorate for Scientific Research and Technological Development (DG-RSDT), Algerian Ministry of Scientific Research, Applied Organic Laboratory (FNR 2000).