Computational evaluation of potential ACE1 inhibitors from selected antihypertensive plants

Abstract

Abstract One important continuing effort to tackle the global menace of cardiovascular disorders is the search for more effective and tolerable inhibitors of angiotensin-converting enzymes (ACE). The invaluable role of medicinal plants is known, however, investigation of plant phytochemicals is required for insight into the specific potential of individual components. Appreciating the enormity of the time and resource costs of other conventional approaches, we employed a faster and cheaper yet effective computational approach necessary for the early stages of drug discovery. We aimed to predict the inhibitory potential of 27 phytochemicals from 3 antihypertensive medicinal plants against ACE; their pharmacokinetics and toxicity profile. Herein, AutoDockVina was used for molecular docking to evaluate binding poses and energy scores, admetSAR and SWISSADME for pharmacokinetics parameters, and SPARTAN software for quantum mechanics analysis. Twelve of the 27 phytochemicals showed similar biomolecular interactions in their binding poses and comparable binding scores. Umuhengerin, 5,7,2',5'-Tetrahydroxy-3,4'-dimethoxyflavone 5'-acetate, and benzoylnorecgonine, all with ΔG values of -7.7 kcal/mol and corymbosin (ΔG -7.8 kcal/mol) also demonstrated appreciable energy gap values, indicating their reactivity potential. The compounds showed various pharmacokinetics potential denoting that the hit compounds have drug-like properties.. The findings of this study demonstrate the potential of our phytochemicals to inhibit ACE; further evaluations including derivatization studies will be beneficial to explore their potential as novel cardiovascular drugs.