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In this context, we chose to study the monoquinoline analogs of 4-aminoquinoline as well as their metabolites which have the same mechanism of action albeit with lower toxicity. All the compounds were extensively studied computationally using docking, cheminformatics, and toxicity prediction tools. Based on the docking scores against ACE (angiotensin-converting enzyme) receptors and the toxicity data computed by employing the chemical analyzer module by ViridisChem™ Inc., the work reveals significant findings that can help in the proces