Identification and virtual screening of novel salty peptides from hydrolysate of tilapia by-product by batch molecular docking

Hongjun Ren; Jingxuan Zhou; Huixian Fu; Qiaohui Feng; Jionghao Wang; Chuan Li; Guanghua Xia; Wenting Shang; Yanfu He

doi:10.3389/fnut.2023.1343209

Identification and virtual screening of novel salty peptides from hydrolysate of tilapia by-product by batch molecular docking

Front Nutr. 2024 Jan 8:10:1343209. doi: 10.3389/fnut.2023.1343209. eCollection 2023.

Authors

Hongjun Ren¹, Jingxuan Zhou¹, Huixian Fu¹, Qiaohui Feng¹, Jionghao Wang¹, Chuan Li^{1

2

3}, Guanghua Xia^{1

2

3}, Wenting Shang¹, Yanfu He^{1

2

3}

Affiliations

¹ College of Food Science and Engineering, Hainan University, Haikou, China.
² Hainan Provincial Engineering Research Centre of Aquatic Resources Efficient Utilization in the South China Sea, Haikou, China.
³ Key Laboratory of Seafood Processing of Haikou, Haikou, China.

Abstract

Introduction: Tilapia produces a large number of by-products during processing, which contain potentially flavorful peptides.

Methods: The application of PyRx software enabled batch molecular docking andscreening of 16 potential salty peptides from 189 peptides identified in the enzymaticdigestion of tilapia by-products.

Results: According to sensory analysis, all 16 peptides werepredominantly salty with a threshold of 0.256 - 0.379 mmol/L with some sournessand astringency, among which HLDDALR had the highest salty intensity, followedby VIEPLDIGDDKVR, FPGIPDHL, and DFKSPDDPSRH. I addition, moleculardocking results showed these four core peptides with high salt intensity bound to thesalt receptor TRPV1 mainly via van der Waals interactions, hydrogen bonds, andhydrophobic forces; Arg491, Tyr487, VAL441, and Asp708 were the key sites for thebinding of salty peptides to TRPV1. Therefore, the application of batch moleculardocking using PyRx is effective and economical for the virtual screening of saltypeptides.

Keywords: TRPV1; molecular docking; salt receptor; salty peptide; tilapia by-product hydrolysate; virtual screening.

Grants and funding

The author(s) declare financial support was received for the research, authorship, and/or publication of this article. This study was supported by Key Research and Development Project of Hainan Province (Grant numbers GHYF2022007 and ZDYF2022XDNY335), the Scientific Research Foundation of Hainan University (Grant number KYQD(ZR)20047), Science and Technology Plan Project of Haikou (Grant number 2022-020) and Collaborative Innovation Center Project of Hainan University (Grant number XTCX2022HYC10).