Abstract: Journal Pre-proof Interaction of the New Inhibitor Paxlovid (PF07321332) and Ivermectin With the Monomer of the Main Protease SARS-CoV-2: A Volumetric Study Based on Molecular Dynamics, Elastic Networks, Classical Thermodynamics and SPT Ysaias José Alvarado, Yosmari Olivarez, Carla Lossada, Joan Vera-Villalobos, José Luis Paz, Eddy Vera, Marcos Loroño, Alejandro Vivas, Fernando Javier Torres, Laura N. Jeffreys, María Laura Hurtado-León, Lenin González-Paz PII: S1476-9271(22)00072-X DOI: https://doi.org/10.1016/j.compbiolchem.2022.107692 Reference: CBAC107692 To appear in: Computational Biology and Chemistry Received date: 4 January 2022 Revised date: 28 April 2022 Accepted date: 2 May 2022 Please cite this article as: Ysaias José Alvarado, Yosmari Olivarez, Carla Lossada, Joan Vera-Villalobos, José Luis Paz, Eddy Vera, Marcos Loroño, Alejandro Vivas, Fernando Javier Torres, Laura N. Jeffreys, María Laura Hurtado-León and Lenin González-Paz, Interaction of the New Inhibitor Paxlovid (PF-07321332) and Ivermectin With the Monomer of the Main Protease SARS-CoV-2: A Volumetric Study Based on Molecular Dynamics, Elastic Networks, Classical Thermodynamics and SPT, Computational Biology and Chemistry, (2022) doi:https://doi.org/10.1016/j.compbiolchem.2022.107692 This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. © 2022 Published by Elsevier. Interaction of the new inhibitor Paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARSCoV-2: a volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT Ysaias José Alvaradoa*, Yosmari Olivarezb, Carla Lossadaa, Joan Vera-Villalobosc, José Luis Pazd, Eddy Verab, Marcos Loroñoe, Alejandro Vivasb, Fernando Javier Torresf,g , Instituto Venezolano de Investigaciones Científicas (IVIC). Centro de Investigación ro a of Laura N. Jeffreysh, María Laura Hurtado-Leóni, Lenin González-Pazj,i* y Tecnología de Materiales (CITeMA). Laboratorio de Caracterización Molecular y b -p Biomolecular. 4001 Maracaibo, Republica Bolivariana de Venezuela. Universidad del Zulia (LUZ). Facultad Experimental de Ciencias (FEC). re Departamento de Quimica. Laboratorio de Electronica Molecular. 4001 Maracaibo, Republica Bolivariana de Venezuela. Facultad de Ciencias Naturales y Matemáticas, Departamento de Química y Ciencias lP c Ambientales, Laboratorio de Análisis Químico Instrumental (LAQUINS), Escuela d rn a Superior Politécnica del Litoral, Guayaquil, Ecuador. Departamento Académico de Química Inorgánica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos. Lima, Perú. Departamento Académico de Química Analítica e Instrumental, Facultad de Química Jo u e e Ingeniería Química, Universidad Nacional Mayor de San Marcos. Lima, Perú. f Grupo de Química Computacional y Teórica (QCT-UR), Facultad de Ciencias Naturales, Universidad del Rosario, Bogotá, Colombia g Grupo de Química Computacional y..