Soybean is a unique legume cum oilseed crop enriched with a plethora of bioactive compounds having health-promoting properties. Its extracts serve as a primary ingredient in many drug formulations against diabetes, obesity, and spinal cord-related disorders. Strawberry is also an economically important crop with immense nutraceutical and health-beneficial abilities. Cardiovascular diseases and hypertension cause several deaths globally. The renin–angiotensin–aldosterone system regulates body hypertension and fluid balance which causes cardio diseases. Angiotensin-converting enzyme I (ACE I) is the key Zn-metallopeptidase component of the RAAS involved in the homeostasis maintenance of the cardiovascular system. The available commercial drugs for cardio diseases have many side effects and also lead to death; thus, there is a need to explore the use of phytocompounds and peptides as alternative therapies. Soy proteins and their products act against ACE I, which may provide new scope for the identification of potential scaffolds that can help in the design of safer and natural cardiovascular therapies. In the present study, the molecular basis for the selective
inhibition of 34 soy phytomolecules from phospholipids, saponins, inositols, oils, polysterols, phenolics, isoflavonoids and fatty acids and 2 strawberry molecules, namely, ellagitannin and pelargonidin-3-glucoside, along with reference compounds (captopril, lisinopril and quinapril) were evaluated. The structures were retrieved from PubChem, and in silico molecular docking approaches and dynamic simulations were performed to understand the protein–ligand interactions. Our results indicate that amongst the compounds, beta-sitosterol exhibited potential inhibitory action against ACE I. This study can be useful for the production of safer drugs against ACE following in vivo and clinical studies.