Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/JOH-UNI-8a168a37
As Captopril includes a SH we had filtered this molecule out for non-covalent docking of a selection of known drugs. (We used http://www.selleckchem.com Drug repurposing library L3800). However, as we are now looking at covalent bound ligands using our THINK software (https://treweren.com), I’m grateful for the suggestion to consider this molecule.
Captopril is predicted to bind covalently (Score -28.2) also interacting with GLY(143) and SER(144). Note: At present when scoring covalently bound ligands using the ChemScore function we ignore pre-requisite interactions with the protein and dont add anything for the ligand-protein bond.
I’m sceptical that Captopril would be an appropriate drug to repurpose as its known side-effects need further consideration. However, a binding assay would be interesting.
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