Evaluation of anti-cancer and anti-covid-19 properties of cationic pentapeptide Glu-Gln-Arg-Pro-Arg, from rice bran protein and its d-isomer analogs through molecular docking simulations

Abstract

Bioactive peptides derived from food proteins are becoming increasingly popular due to the growing awareness of their health-promoting properties. The structure and mechanism of anti-cancer action of pentapeptide Glu-Gln-Arg-Pro-Arg (EQRPR) derived from a rice bran protein are not known. Theoretical and experimental methods were employed to fill this gap. The conformation analysis of the EQRPR pentapeptide was performed first and the obtained lowest energy conformer was optimized. The experimental structural data obtained by FTIR and CD spectroscopies agree well with the theoretical results. d -isomer introduced one-by-one to each position and all D-isomers of the peptide were also examined for its possible anti-proteolytic and activity enhancement properties. The molecular docking revealed avid binding of the pentapeptide to the integrins α 5 β 1 and α IIb β 3 , with K d values of 90 nM and 180 nM, respectively. Moreover, the EQRPR and its D-isomers showed strong binding affinities to apo- and holo-forms of M pro , spike glycoprotein, ACE2, and dACE2. The predicted results indicate that the pentapeptide may significantly inhibit SARS-CoV-2 infection. Thus, the peptide has the potential to be the leading molecule in the drug discovery process as having multifunctional with diverse biological activities.

Rice Protein Peptides Alleviate Dextran Sulfate Sodium-Induced Colitis via the Keap1–Nrf2 Signaling Pathway and Regulating Gut Microbiota

“…Recently, RPP is rapidly rising as a new food resource because of its functions of low sensitization, antioxidant, immune regulation, maintenance of intestinal ecology, antihypertensive, anticancer, anti-inflammatory, and prevention of COVID-19. − In fact, our group had industrialized the broken rice produced in the rice processing process to obtain RPP-related products and has also been marketed with the output value of $3 million in 2021. Thus, it is of great significance to evaluate the effects of RPP on colitis and explore the possible mechanisms for the development of RPP-based functional foods.…”

1,4-Bis(2-Kloro-4-Nitrofenil)Piperazin Molekülünün Yapısının Aydınlatılması ve DNA ile Moleküler Kenetlenme Analizi

“…The revealed interacting sites and distances are as follows: DG4 and 1,4-Bis(2-chloro-4-nitrophenyl)piperazine molecule have a pi-alkyl interaction with lengths of 4.89 Å; DA6 and 1,4-Bis(2-chloro-4-nitrophenyl)piperazine molecule have a hydrogen bond interaction with lengths of 1.92 Å. The 3D interaction scheme of the ligand and target DNA is shown in Fig 2 . In previous studies on cationic pentapeptide (Glu-Gln-Arg-Pro-Arg) and DNA interaction [29] and on vanillin-derived imine compound and DNA interactions [30], ligands were found to interact with DNA through DG4 nucleic acid. In the case of the molecular docking study between Val-Met dipeptide and DNA by Celik et al, [28] it was also found that the ligand made hydrogen bonds with DG4.…”

Health Benefits of Cereal Grain- and Pulse-Derived Proteins

“…A pentapeptide recently isolated from rice bran, EQRPR, has demonstrated antiproliferative effects against colon, lung, breast and liver cancer lines [51]. In addition, an in silico study revealed that the same pentapeptide is able to strongly interact with integrins, which is important for anticancer effects [190]. RPI has been reported to induce apoptosis in human breast carcinoma and myeloma cell lines through induction of p21 and inhibition of CDK4 and cyclin D1 activities [191].…”