Abstract

MOLECULAR DOCKING STUDIES OF SUBSTITUTED QUINOLINES AGAINST ANGIOTENSIN CONVERTING ENZYME (ACE) AS POTENTIAL ANTI HYPERTENSIVE AGENT

P. Raja*, P. Tarakeswara Rao and Dr. D. Ravisankar Reddy

.

Abstract

Hypertension a prevalent cardiovascular disorder, poses significant health risks globally. Quinoline derivatives have various pharmacological properties, including anti-hypertensive potential. This present study explores the potential of quinoline compounds by performing molecular docking studies against Angiotensin Converting Enzyme. Quinolines ability to modulate various pathways implicated in hypertension, such as the renin-angiotensin-aldosterone system, sympathetic nervous system, and endothelial function, highlights their promise as anti-hypertensive agents. Furthermore, the structural versatility of quinoline scaffolds allows for rational drug design, facilitating the development of potent and selective compounds with improved efficacy and safety profiles. Despite these promising attributes, further preclinical and clinical investigations are warranted to elucidate the full therapeutic potential of quinoline derivatives in the management of hypertension. Using molecular docking techniques, ligands were designed and docked against the ACE receptor (PDB ID:7Z6Z), comparing their efficacy with standard ACE inhibitors such as Fosinopril and Enalapril. Materials and procedures: The ligands were initially designed in. mol format using ChemSketch software and then converted to .pdb format through Avogadro software. Molecular docking studies were performed using iGEMDOCK software, and the results were visualized using Discovery Studio Visualizer. Findings and discussion: The majority of the compounds exhibited higher binding affinities for the Angiotensin Converting Enzym e (ACE) compared to standard ACE inhibitors like Fosinopril 106.1 kcal/mol) and Enalapril 102.8 kcal/mol). Among these, the top two ligands, 3a8b1c ( 118.4 kcal/mol) and 4a12b1c 117.9 kcal/mol), were selected for visualization. Conclusion : Quinoline derivatives were docked against the Angiotensin Converting Enzyme (ACE) and demonstrated potential as a promising class of antihypertensive drugs, owing to their higher binding affinity to ACE compared to standard inhibitors.

Keywords: ACE inhibitors , ant i H ypertensive activity, Molecular Docking, iGEMDOCK Software, Discovery Studio Visualiz er