ASSESSING THE FREE RADICAL SCAVENGING ACTIVITY OF THE GRASS CARP-DERIVED FL18 BETA-DEFENSIN PEPTIDE USING IN SILICO TOOLS

Abstract

Reactive oxygen species (ROS) are highly reactive oxygen molecules that play a critical role in various physiological processes and pathologies. This study employs computational methods to assess the ROS scavenging effects of Beta-defensin FL-18, a peptide derived from grass carp. The Beta-defensin sequence was obtained from UniProt, and the HeliQuest program generated various IS-amino acid peptides with an alpha-helical structure. Further, we used PeptideRanker to evaluate all the generated peptides, which identified FL 18 (FLIS: FGPLGCGKGFQCCVSHFL) as a bioactive candidate based on its potential. Molecular docking, performed using the Hpepdock server, predicted interactions between FLIS and human superoxide dismutase (SOD) (PDB 10: 5VF9). The docking analysis revealed significant binding affinity, with a score of -180.195 kcal/mol. Protein-peptide interactions were visualized using PyMOL, and a 3D inl~raction model was constructed via Discovery Studio Visualizer. These findings suggest that FL 18 modulates oxidative stress by interacting with SOD, thereby contributing to cellular redox balance. The results indicate that FL 18 has promising therapeutic potential as an antioxidant agent and could serve as a novel therapeutic option for oxidative stress-related conditions.

Specification

PREAMBLE TO THE DESCRIPTION

THE FIELD OF INVENTION (Pharmaceuticals)
This invention falls within the field of biotechnology and pharmaceutical sciences, specifically
focusing on the development of peptide-based therapeutics targeting oxidative stress by modulating
cellular redox balance, with potential applications in treating conditions caused by excessive ROS
activity.
BACKGROUND OF THE INVENTION
Oxidative stress, caused by an imbalance between reactive oxygen species (ROS) and antioxidant
defenses, contributes to diseases like neurodegeneration, cardiovascular conditions, and cancer. ROS,
such as superoxide radicals, can damage cells when excessive, but antioxidants help neutralize them.
Beta-defensins, typically antimicrobial peptides, have potential antioxidant properties. The grass
carp-derived Beta-defensin FL-18 peptide shows promise as a potent ROS scavenger, interacting
with enzymes like superoxide dismutase (SOD) to mitigate oxidative stress. This invention proposes
FL-18 as a novel antioxidant therapy with enhanced specificity and efficacy compared to synthetic
antioxidants.
SUMMARY OF THE INVENTION
This invention presents the Beta-defensin FL-18 peptide, derived from grass carp, as a promising
therapeutic agent for reducing oxidative stress. Oxidative stress, a key factor in diseases like
neurodegeneration and cardiovascular disorders, occurs due to an imbalance between reactive oxygen
species (ROS) and the body's antioxidant defenses. FL-18 was selected for its hioactive potential,
identified using computational tools such as PeptideRanker and HeliQuest. Molecular docking
studies showed a strong binding affinity between FL-18 and SOD, which converts harmful
superoxide radicals into less reactive molecules like hydrogen peroxide and oxygen. The binding
energy of -180.195 kcaVmol underscores FL-18's capacity to interact with SOD and facilitate its
antioxidant functions. This peptide-based approach offers a more targeted and efficient solution to
mitigate oxidative stress compared to traditional synthetic antioxidants. By enhancing the body's
natural defense mechanisms~ FL-18 has potential therapeutic applications in diseases associated with
oxidative damage. The invention unlocks the therapeutic potential of FL-18 in antioxidant therapy,
providing a foundation for developing peptide-based drugs aimed at regulating oxidative stress and
improving cellular health .


COMPLETE SPECIFICATION
Specifications
• The invention utilizes the Beta-defensin FL-18 peptide, derived from grass carp, with the
sequence FGPLGCGKGFQCCVSHFL, comprising 18 residues in an alpha-helical structure.
• FL-18 was selected based on bioactivity predictions from Peptide Ranker and secondary
structure analysis via HeliQuest, using data from the UniProt database.
• Docking studies using the Hpepdock server ·showed a strong binding affinity between FL-18
and human superoxide dismutase (SOD, PDB 10: 5VF9), with a binding energy of -180.195
kcal/mol.
• FL-18 enhances SOD activity, converting superoxide radicals into less harmful molecules,
thereby reducing oxidative stress and preventing ROS-induced damage.
• FL-18 offers a natural, targeted antioxidant therapy for conditions linked to oxidative stress,
including neurodegenerative, cardiovascular diseases, and inflammation.
• The peptide is applicable in pharmaceuticals, dietary supplements, cosmetics, and health
products aimed at enhancing antioxidant defences against oxidative stress.


DESCRIPTION
This invention introduces the Beta-defensin peptide FL-18, derived from grass carp, as a novel
antioxidant agent. FL-18 was identified from the UniProt database and predicted to form an 18-amino
acid sequence with an alpha-helical structure critical for binding to antioxidant enzymes, as
determined by the HeliQuest tool. Its high bioactive potential was confirmed using PeptideRanker.
Molecular docking studies revealed a strong binding affinity between FL-18 and human superoxide
dismutase (SOD), with a binding energy of -180.195 kcal!mol, indicating that FL-18 enhances SOD
activity and thereby mitigates oxidative stress. Interaction mapping with PyMOL and Discovery
Studio Visualizer provided detailed insights into the binding dynamics, reinforcing the peptide's role
in modulating oxidative pathways. FL-18's mechanism may involve enhancing SOD's enzymatic
activity to convert harmful superoxide radicals into less damaging molecules, thus maintaining
cellular redox balance and protecting against oxidative damage. The peptide shows therapeutic
potential for treating neurodegenerative disorders, cardiovascular diseases, and inflammatory
conditions, offering advantages over synthetic antioxidants due to its natural origin and high
specificity. This invention represents a significant advancement in antioxidant therapeutics,
providing a targeted, natural solution for oxidative stress-related disorders and enhancing cellular
defence mechanisms.



CLAIM
We Claim
I. Claim: A peptide consisting of the amino acid sequence FGPLGCGKGFQCCVSHFL,
derived from Beta-defensin of grass carp.
2. Claim: A composition containing the FL-18 Beta-defensin peptide designed for antioxidant
therapy, aimed at addressing oxidative stress-related disorders.
3. Claim: A formulation featuring the FL-18 Beta-defensin peptide intended for use m
biomedical research, demonstrating its capability to reduce oxidative stress-induced cellular
damage and support cellular health.
4. Claim: A pharmaceutical formulation compnsmg the FL-18 Beta-defensin peptide for
therapeutic use against oxidative stress-related conditions, with potential applications in drug
development and treatment innovation.
5. Claim: An environmentally friendly and sustainable FL-18 Beta-defensin peptide used as an
antioxidant, providing a biodegradable approach to managing oxidative stress while
supporting environmental conservation efforts.

Documents