  SARS-CoV-2, the causative agent of the disease known as Covid-19, has so far
reported around 3,435,000 cases of human infections, including more than
239,000 deaths in 187 countries, with no effective treatment currently
available. For this reason, it is necessary to explore new approaches for the
development of a drug capable of inhibiting the entry of the virus into the
host cell. Therefore, this work includes the exploration of potential
inhibitory compounds for the Spike protein of SARS-CoV-2 (PDB ID: 6VSB), which
were obtained from The Patogen Box. Later, they were filtered through virtual
screening and molecular docking techniques, thus obtaining a top of 1000
compounds, which were used against a binding site located in the Receptor
Binding Domain (RBD) and a cryptic site located in the N-Terminal Domain (NTD),
resulting in good pharmaceutical targets for the blocking the infection. From
the top 1000, the best compound (TCMDC-124223) was selected for the binding
site. It interacts with specific residues that intervene in the recognition and
subsequent entry into the host cell, resulting in a more favorable binding free
energy in comparison to the control compounds (Hesperidine and Emodine). In the
same way, the compound TCMDC-133766 was selected for the cryptic site. These
identified compounds are potential inhibitors that can be used for the
development of new drugs that allow effective treatment for the disease.

Biomolecules