Pyrro-3: in silico study of a multi-target inhibitor

Hypertension, diabetes, and bacterial infections are major global health problems, and patients with more than one of these conditions often require multiple medications. This increases cost, inconvenience, and the potential of side effects. A promising solution is a single compound hitting multiple diseases. This project conducted a virtual screening of pyrrolidine-based compounds to assess their potential as multi-target inhibitors for three key targets: angiotensin-converting enzyme (ACE) to reduce blood pressure, α-amylase to control blood sugar, and bacterial enzymes to combat infections. Pyrrolidine is well-known in medicinal chemistry for its wide range of biological activities. However, its possible role as a multi-target inhibitor is underexplored, especially through computational studies. Using molecular docking, several promising candidates were identified with strong predicted binding to all three targets. This study employs computational screening that provides a faster, more cost-effective, and greener path for the early stage of drug discovery. The findings provide valuable leads for the pharmaceutical industry, supporting the development of broad-spectrum therapeutics to improve treatment for patients with multiple health problems.