2 research outputs found
Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools
The new SARS-CoV-2, responsible for the
COVID-19 pandemic, has been threatening public health worldwide for half a
year. The aim of this work was to evaluate compounds of natural origin, mainly
from medicinal plants, as potential SARS-CoV-2 inhibitors through docking
studies. The viral spike (S)
glycoprotein and the main protease Mpro, involved in the recognition
of virus by host cells and in viral replication, respectively, were the main
molecular targets in this study.
The best energy binding values for S
protein were, in kcal/mol: -19.22 for glycyrrhizin, -17.84 for gitoxin, -12.05
for dicumarol, -10.75 for diosgenin, and -8.12 for delphinidin. For Mpro
were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol,
-8.41 for α-amyrin, -8.35 for
oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid. In
addition, the synthetic drugs umifenovir, chloroquine, and hydroxychloroquine
were used as controls for S protein, while atazanavir and nelfinavir were used for Mpro.
Key hydrogen bonds and hydrophobic interactions between natural compounds and
the respective viral proteins were identified, allowing us to explain
the great affinity obtained in those compounds with the lowest binding
energies. These results suggest that these natural compounds could potentially
be useful as drugs to be experimentally evaluated against COVID-19. </p
Virtual Screening of Plant-Derived Compounds Against SARS-CoV-2 Viral Proteins Using Computational Tools
The new SARS-CoV-2, responsible for the COVID-19 pandemic, has been threatening public health worldwide for half a year. The aim of this work was to evaluate compounds of natural origin, mainly from medicinal plants, as potential SARS-CoV-2 inhibitors through docking studies. The viral spike (S) glycoprotein and the main protease Mpro, involved in the recognition of virus by host cells and in viral replication, respectively, were the main molecular targets in this study. The best energy binding values for S protein were, in kcal/mol: -19.22 for glycyrrhizin, -17.84 for gitoxin, -12.05 for dicumarol, -10.75 for diosgenin, and -8.12 for delphinidin. For Mpro were, in kcal/mol: -9.36 for spirostan, -8.75 for N-(3-acetylglycyrrhetinoyl)-2-amino-propanol, -8.41 for α-amyrin, -8.35 for oleanane, -8.11 for taraxasterol, and -8.03 for glycyrrhetinic acid. In addition, the synthetic drugs umifenovir, chloroquine, and hydroxychloroquine were used as controls for S protein, while atazanavir and nelfinavir were used for Mpro. Key hydrogen bonds and hydrophobic interactions between natural compounds and the respective viral proteins were identified, allowing us to explain the great affinity obtained in those compounds with the lowest binding energies. These results suggest that these natural compounds could potentially be useful as drugs to be experimentally evaluated against COVID-19.Fil: Zígolo, María Antonela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta. Facultad de Ciencias Naturales. Escuela de Recursos Naturales; ArgentinaFil: Rivero Goytia, Matías. Silentium Apps; Argentina. Universidad Católica de Salta; ArgentinaFil: Poma, Hugo Ramiro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; ArgentinaFil: Rajal, Verónica Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta; Argentina. Nanyang Technological University.; SingapurFil: Irazusta, Verónica Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Salta. Instituto de Investigaciones para la Industria Química. Universidad Nacional de Salta. Facultad de Ingeniería. Instituto de Investigaciones para la Industria Química; Argentina. Universidad Nacional de Salta. Facultad de Ciencias Naturales. Escuela de Recursos Naturales; Argentin