Computationally Guided Design of Novel Angiotensin Converting Enzyme Inhibitors

Lam, J. D.; Riley, M.; Siegel, J. B.

doi:10.1101/2022.04.27.489637

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bioRxiv · 10.1101/2022.04.27.489637

Computationally Guided Design of Novel Angiotensin Converting Enzyme Inhibitors

Lam, J. D.·Riley, M.·Siegel, J. B.

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Abstract

Angiotensin-converting enzyme inhibitors (ACEI) such as Moexipril, Trandolapril, Ramipril, and Perindopril are used to treat hypertension. However, these drugs have undesired side effects. Using computational studies, two new novel drug candidates were designed with improved molecular interactions, ADMET properties, and docking scores compared to Moexipril. Homology analysis was done to determine the best animal model for preclinical studies, and it revealed that Pan troglodytes (chim-panzees) and Mus musculus (house mouse) were the best candidates.

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Lam, J. D., Riley, M., Siegel, J. B.. 2022-04-27. Computationally Guided Design of Novel Angiotensin Converting Enzyme Inhibitors. https://doi.org/10.1101/2022.04.27.489637

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