AUTHOR=Ramlal Ayyagari , Bhat Isha , Nautiyal Aparna , Baweja Pooja , Mehta Sahil , Kumar Vikash , Tripathi Shikha , Mahto Rohit Kumar , Saini Manisha , Mallikarjuna Bingi Pujari , Saluja Shukla , Lal S. K. , Subramaniam Sreeramanan , Fawzy Iten M. , Rajendran Ambika TITLE=In silico analysis of angiotensin-converting enzyme inhibitory compounds obtained from soybean [Glycine max (L.) Merr.] JOURNAL=Frontiers in Physiology VOLUME=14 YEAR=2023 URL=https://www.frontiersin.org/journals/physiology/articles/10.3389/fphys.2023.1172684 DOI=10.3389/fphys.2023.1172684 ISSN=1664-042X ABSTRACT=

Cardiovascular diseases (CVDs) are one of the major reasons for deaths globally. The renin–angiotensin–aldosterone system (RAAS) regulates body hypertension and fluid balance which causes CVD. Angiotensin-converting enzyme I (ACE I) is the central Zn-metallopeptidase component of the RAAS playing a crucial role in maintaining homeostasis of the cardiovascular system. The available drugs to treat CVD have many side effects, and thus, there is a need to explore phytocompounds and peptides to be utilized as alternative therapies. Soybean is a unique legume cum oilseed crop with an enriched source of proteins. Soybean extracts serve as a primary ingredient in many drug formulations against diabetes, obesity, and spinal cord-related disorders. Soy proteins and their products act against ACE I which may provide a new scope for the identification of potential scaffolds that can help in the design of safer and natural cardiovascular therapies. In this study, the molecular basis for selective inhibition of 34 soy phytomolecules (especially of beta-sitosterol, soyasaponin I, soyasaponin II, soyasaponin II methyl ester, dehydrosoyasaponin I, and phytic acid) was evaluated using in silico molecular docking approaches and dynamic simulations. Our results indicate that amongst the compounds, beta-sitosterol exhibited a potential inhibitory action against ACE I.