Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach

González-Paz, Lenin, Hurtado-León, María Laura, Lossada, Carla, Fernández-Materán, Francelys V., Vera-Villalobos, Joan, Loroño, Marcos, Paz, J.L., Jeffreys, Laura ORCID: https://orcid.org/0000-0002-0607-6116 and Alvarado, Ysaias J. (2021) 'Comparative study of the interaction of ivermectin with proteins of interest associated with SARS-CoV-2: A computational and biophysical approach'. Biophysical Chemistry, Vol 278, p. 106677.

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Abstract

The SARS-CoV-2 pandemic has accelerated the study of existing drugs. The mixture of homologs called ivermectin (avermectin-B1a [HB1a] + avermectin-B1b [HB1b]) has shown antiviral activity against SARS-CoV-2 in vitro. However, there are few reports on the behavior of each homolog. We investigated the interaction of each homolog with promising targets of interest associated with SARS-CoV-2 infection from a biophysical and computational-chemistry perspective using docking and molecular dynamics. We observed a differential behavior for each homolog, with an affinity of HB1b for viral structures, and of HB1a for host structures considered. The induced disturbances were differential and influenced by the hydrophobicity of each homolog and of the binding pockets. We present the first comparative analysis of the potential theoretical inhibitory effect of both avermectins on biomolecules associated with COVID-19, and suggest that ivermectin through its homologs, has a multiobjective behavior.

Item Type:	Article
Subjects:	QV Pharmacology > Anti-Inflammatory Agents. Anti-Infective Agents. Antineoplastic Agents > QV 250 Anti-infective agents (General) QW Microbiology and Immunology > Viruses > QW 160 Viruses (General). Virology WA Public Health > Preventive Medicine > WA 110 Prevention and control of communicable diseases. Transmission of infectious diseases
Faculty: Department:	Biological Sciences > Department of Tropical Disease Biology
Digital Object Identifer (DOI):	https://doi.org/10.1016/j.bpc.2021.106677
Depositing User:	Cathy Waldron
Date Deposited:	30 Sep 2021 14:43
Last Modified:	19 Aug 2023 03:14
URI:	https://archive.lstmed.ac.uk/id/eprint/19052

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