In silico analysis of angiotensin-converting enzyme inhibitory compounds obtained from soybean [ Glycine max (L.) Merr.]

Ayyagari Ramlal; Isha Bhat; Aparna Nautiyal; Pooja Baweja; Sahil Mehta; Vikash Kumar; Shikha Tripathi; Rohit Kumar Mahto; Manisha Saini; Bingi Pujari Mallikarjuna; Shukla Saluja; S K Lal; Sreeramanan Subramaniam; Iten M Fawzy; Ambika Rajendran

doi:10.3389/fphys.2023.1172684

In silico analysis of angiotensin-converting enzyme inhibitory compounds obtained from soybean [ Glycine max (L.) Merr.]

Front Physiol. 2023 May 31:14:1172684. doi: 10.3389/fphys.2023.1172684. eCollection 2023.

Authors

Ayyagari Ramlal^{1

2}, Isha Bhat³, Aparna Nautiyal⁴, Pooja Baweja⁵, Sahil Mehta⁶, Vikash Kumar⁷, Shikha Tripathi^{8

9}, Rohit Kumar Mahto^{1

10}, Manisha Saini¹, Bingi Pujari Mallikarjuna¹¹, Shukla Saluja¹², S K Lal¹, Sreeramanan Subramaniam^{2

13

14}, Iten M Fawzy¹⁵, Ambika Rajendran¹

Affiliations

¹ Division of Genetics, ICAR-Indian Agricultural Research Institute (IARI), Pusa Campus, New Delhi, India.
² School of Biological Sciences, Universiti Sains Malaysia (USM), Georgetown, Penang, Malaysia.
³ Department of Biosciences, Jamia Millia Islamia, New Delhi, Delhi, India.
⁴ Department of Botany, Deshbandhu College, University of Delhi, New Delhi, India.
⁵ Department of Botany, Maitreyi College, University of Delhi, New Delhi, India.
⁶ Department of Botany, Hansraj College, University of Delhi, New Delhi, India.
⁷ Faculty of Agricultural Sciences, Institute of Applied Sciences and Humanities, GLA University, Mathura, Uttar Pradesh, India.
⁸ ICAR- National Institute for Biotechnology, New Delhi, India.
⁹ Department of Botany, Institute of Science, Banaras Hindu University (BHU), Varanasi, Uttar Pradesh, India.
¹⁰ School of Biotechnology, Institute of Science, Banaras Hindu University (BHU), Varanasi, Uttar Pradesh, India.
¹¹ Division of Genetics, Indian Council of Agricultural Research (ICAR)-Indian Agricultural Research Institute (IARI), Regional Research Centre, Dharwad, Karnataka, India.
¹² Department of Botany, Sri Venkateswara College, University of Delhi, New Delhi, India.
¹³ Chemical Centre Biology (CCB), Universiti Sains Malaysia (USM), Bayan Lepas, Penang, Malaysia.
¹⁴ Institute of Nano Optoelectronics Research and Technology, Universiti Sains Malaysia (USM), Bayan Lepas, Penang, Malaysia.
¹⁵ Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Future University in Egypt, Cairo, Egypt.

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.

Keywords: angiotensin-converting enzyme I; beta-sitosterol; cardiovascular diseases; natural drugs; phytic acid; phytocompounds; renin–angiotensin–aldosterone system; soybean.