Background::
In the last years, severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) caused more than 760 million infections and 6.9 million deaths. Currently, remains
a public health problem with limited pharmacological treatments. Among the virus drug
targets, the SARS-CoV-2 spike protein attracts the development of new anti-SARS-CoV-2 agents.
background:
In the last years, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused more than 760 million infections and 6.9 million of deaths. Currently, remains as a public health problem with limited pharmacological treatments. Among the virus drug targets, the SARS-CoV-2 spike protein follow be attractive for the development of new anti-SARS-CoV-2 agents.
Objective::
The aim of this work was to identify new compounds derived from natural products
(BIOFACQUIM and Selleckchem databases) as potential inhibitors of the spike receptor binding
domain (RBD)-ACE2h binding complex.
objective:
The aim of this work was to identify new compounds derived from natural products (BIOFACQUIM and Selleckchem databases) as potential inhibitors of spike receptor binding domain (RBD)-ACE2h binding complex.
Methods::
Molecular docking, molecular dynamics simulations, and ADME-Tox analysis were
performed to screen and select the potential inhibitors. ELISA-based enzyme assay was done to
confirm our predictive model.
method:
Molecular docking, molecular dynamics simulations, and ADME-Tox analysis were performed to screen and select the potential inhibitors. ELISA-based enzyme assay was done to confirm our predictive model.
Results::
Twenty compounds were identified as potential binders of RBD of the spike protein. In
vitro assay showed compound B-8 caused 48% inhibition at 50 μM, and their binding pattern exhibited
interactions via hydrogen bonds with the key amino acid residues present on the RBD.
result:
Twenty compounds were identified as potential binders of RBD of the spike protein. In vitro assay showed compound B-8 cause 48% of inhibition at 50 µM and their binding pattern exhibited interactions via hydrogen bonds with the key amino acid residues present on the RBD.
Conclusion::
Compound B-8 can be used as a scaffold to develop new and more efficient antiviral
drugs.
conclusion:
Compound B-8 can be used as a scaffold to develop new and more efficient antiviral drugs.
other:
None