Page 108 - ITPS-7-2

INNOSC Theranostics and
Pharmacological Sciences Molecular docking against SARS-CoV-2

for treating COVID-19. Studies have demonstrated that Availability of data
the use of diphenhydramine, hydroxyzine, and azelastine
correlates with a reduced incidence of SARS-CoV-2 Data used in this work are available from the corresponding
positivity in individuals older than 61. While these drugs author on reasonable request.
exhibit direct antiviral activity against SARS-CoV-2 in References
vitro, the specific mechanisms underlying their antiviral
effects remain unclear. Hydroxyzine and potentially 1. Escudero S, Guarner J, Galindo-Fraga A, Escudero-
azelastine are known to bind to the ACE2 and sigma-1 Salamanca M, Alcocer-Gamba M, Rio CD. The SARS-CoV-2
receptors as unintended targets, which may explain their coronavirus pandemic (COVID-19): Current situation and
implications for Mexico. Arch Cardiol Méx. 2020;90(Supl
exceptional efficacy. Therefore, it is recommended that 1):7-14.
antivirals serve as adjuvants in combined treatments
alongside these antihistamines. 37 doi: 10.24875/acm.m20000064
2. Li F. Structure, function, and evolution of coronavirus spike
5. Conclusion proteins. Annu Rev Virol. 2016;3(1):237-261.
Within the realm of COVID-19 treatment, numerous doi: 10.1146/annurev-virology-110615-042301
other aspects, such as viral replication, enzymatic 3. Gui M, Song W, Zhou H, et al. Cryo-electron microscopy
processes within infected cells, and molecular aspects of structures of the SARS-CoV spike glycoprotein reveal a
cellular response, serve as potential targets for therapeutic prerequisite conformational state for receptor binding. Cell
intervention. Molecular docking models, such as amixin, Res. 2016;27:119-129.
an antiviral approved by the FDA for treating MERS-CoV, doi: 10.1038/cr.2016.152
offer promising avenues. While amixin has demonstrated
partial success in treating COVID-19, its action does not 4. Tolentino-Mendoza ME, Octavio-Aguilar P. Historia natural
rely on binding to the S-glycoprotein but on targeting the de los coronavirus y el desarrollo de vacunas. Herreriana.
enzymatic complex involved in viral replication. 38 2023;4(2):43-50.
doi: 10.29057/h.v5i1.8592
Acknowledgments
5. Accinelli RA, Zhang-Xu CM, Ju-Wang JD, et al. COVID-19:
Brandon H. Adame-Velasco acknowledges Wendolyne The pandemic due to the new SARS-CoV-2 virus. Rev Peru
López Orozco for her useful comments and discussions Med Exp Public Health. 2020;37(2):302-311.
during the preparation of this research. doi: 10.17843/rpmesp.2020.372.5411

Funding 6. Letko M, Marzi A, Munster V. Functional assessment of cell
entry and receptor usage for SARS-CoV-2 and other lineage
None. B betacoronaviruses. Nat Microbiol. 2020;5:562-569.

Conflict of interest doi: 10.1038/s41564-020-0688-y
7. Kullappan M, Mary U, Ambrose JM, Veeraghavan VP,
The authors declare no conflicts of interest.
Surapaneni KM. Elucidating the role of N440K mutation in
Author contributions SARS-CoV-2 spike-ACE-2 binding affinity and COVID-19
severity by virtual screening, molecular docking and
Conceptualization: All authors dynamics approach. J Biomol Struct Dyn. 2023;41(3):912-926.
Formal analysis: All authors doi: 10.1080/07391102.2021.2014973
Investigation: Brandon H. Adame-Velasco
Methodology: Luis H. Mendoza-Huizar, Liliana M. Aguilar- 8. Abeywardhana S, Premathilaka M, Bandaranayake U,
Castro Perera D. In silico study of SARS-CoV-2 spike protein RBD
Writing – original draft: Brandon H. Adame-Velasco, Pablo and human ACE-2 affinity dynamics across variants and
Omicron subvariants. J Med Virol. 2023;95(1):e28406.
Octavio-Aguilar
Writing – review & editing: Pablo Octavio-Aguilar doi: 10.1002/jmv.28406
9. Jayk AB, Gomes da Silva MM, Musungaie DB, et al.
Ethics approval and consent to participate Molnupiravir for oral treatment of covid-19 in nonhospitalized
Not applicable. patients. N Engl J Med. 2022;386(6):509-520.
doi: 10.1056/NEJMoa2116044
Consent for publication
10. Wang M, Cao R, Zhang L, et al. Remdesivir and chloroquine
Not applicable. effectively inhibit the recently emerged novel coronavirus

Volume 7 Issue 2 (2024) 5 doi: 10.36922/itps.1651