Abstract

A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the clavanin family of antimicrobial marine peptides. A methodology based on conceptual density functional theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Fukui functions. Finally, the drug-likenesses and the bioactivity scores for the clavanin peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties like the pKas were determined following a methodology developed by our group.

Highlights

  • The real minimum approach was used in the confirmation of the optimized clavanin structures through the application of the vibrational frequency analysis technique

  • The process of calculating the electronic properties for the chemical reactivity of the antimicrobial peptides involved the use of MN12SX/Def2TZVP/H2O model chemistry through the optimized molecular structures

  • The chemical reactivity of a group of five members of the clavanin family of marine antimicrobial peptides was studied by resorting to the conceptual DFT as a tool to explain the molecular interactions

Read more

Summary

Introduction

Bioactive peptides are promising novel drug leads that may fill the gap between small molecules and larger biologicals. This is reflected by a multitude of recent peptide discovery and development approaches. Their use as therapeutic lead molecules is challenged by their typically poor stability and lack of oral bioavailability. This is often due to the linear nature of peptides that exhibit free ends but multiple cleavage sites that are readily recognized by enzymes that degrade peptide chains into inactive fragments or single amino acids [1–10]. Recent advances in genetics and other (bio)molecular techniques are providing all necessary tools to access these stilluntapped marine resources on a larger scale and, enable exploitation of the true promise of the blue biotechnology [11]

Methods
Results
Conclusion

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.