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
Alvarado et al.,
Interaction of the New Inhibitor Paxlovid (PF-07321332) and Ivermectin With the Monomer of the Main Protease..,
Computational Biology and Chemistry, doi:10.1016/j.compbiolchem.2022.107692
In Silico study comparing ivermectin and paxlovid Mpro interaction, showing similar interaction for paxlovid and the ivermectin B1a homologue, a different mechanism for ivermectin B1b, and interaction at different sites for paxlovid.
Alvarado et al., 14 May 2022, peer-reviewed, 12 authors.
Contact:
alvaradoysaias@gmail.com, lgonzalezpaz@gmail.com.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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
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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..
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