In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1

Abstract

Hypertension is considered as one of the most common diseases that affect human beings (both male and female) due to its high prevalence and also extending widely to both industrialize and developing countries. Angiotensin-converting enzyme (ACE) has a significant role in the regulation of blood pressure and ACE inhibition with inhibitory peptides is considered as a major target to prevent hypertension. In the current study, a blood pressure regulating honey protein (MRJP1) was examined to identify the ACE inhibitory peptides. The 3D structure of MRJP1 was predicted by utilizing the threading approach and further optimized by performing molecular dynamics simulation for 30 nanoseconds (ns) to improve the quality factor up to 92.43%. Root mean square deviation and root mean square fluctuations were calculated to evaluate the structural features and observed the fluctuations in the timescale of 30 ns. AHTpin server based on scoring vector machine of regression models, proteolysis and structural characterization approaches were implemented to identify the potential inhibitory peptides. The anti-hypertensive peptides were scrutinized based on the QSAR models of anti-hypertensive activity and the molecular docking analyses were performed to explore the binding affinities and potential interacting residues. The peptide "EALPHVPIFDR" showed the strong binding affinity and higher anti-hypertensive activity along with the global energy of-58.29 and docking score of 9590. The aromatic amino acids especially Tyr was observed as the key residue to design the dietary peptides and drugs like ACE inhibitors.

Alternative Proteins as a Source of Bioactive Peptides: The Edible Snail and Generation of Hydrolysates Containing Peptides with Bioactive Potential for Use as Functional Foods

“…This database contains over 4132 bioactive peptides and, as it is a comprehensive source of bioactive peptides, no other database was used in this study to assess the novelty of the identified peptides. The usability of in silico methods and databases such as BIOPEP-UWM in supporting the analysis of bioactive peptides derived from food sources was demonstrated previously by authors including Udenigwe [ 24 ], Tahir [ 25 ] and Minkiewicz and colleagues [ 19 ]. In this study, we used it to determine if the identified peptide sequences were novel, but further work to assess the bitterness and further bioactivities of the peptides could be determined using an in silico approach.…”

Docking studies in targeting proteins involved in cardiovascular disorders using phytocompounds fromTerminalia arjuna

“…In pharmaceutical research, computational strategies are of great value as they help in the identification and development of novel promising compounds especially by molecular docking methods [33,34]. Various research groups have applied these methods to screen potential novel compounds against a variety of diseases [35].…”

“…Angiotensin-converting enzyme (ACE) has a significant role in the regulation of blood pressure and ACE inhibition with inhibitory peptides is considered as a major target to prevent hypertension [35]. Several studies have used docking approach to inhibit the expression of ACE protein with natura compounds.…”

Untitled

“…Both of these areas are considered as the pillars of a new era in vaccine development. In advance era of research, bioinformatics and computational biology help to solve numerous biological problems through mathematical, computational and statistical approaches [6][7][8][9]. In the past few years, the medical community has faced the challenges of H1N1 influenza, Dengue, Ebola, Zika, and now SARS-CoV-2.…”