Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs.

Norma Flores-Holguín,Daniel Glossman-Mitnik,Juan Frau

doi:10.3390/molecules24183312

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 Papuamide family of 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 Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group.

Highlights

The marine environment is considered Earth’s last frontier of exploration
Ground state calculations are used in determining the optimal maximum absorption wavelength that belongs to the marine peptides of the Papuamides family based on the chosen density functional to find the respective λmax values through the application of theoretical models to establish the HOMO–LUMO gaps
The chemical reactivity of a group of the six members of the Papuamides family of marine peptides was studied by resorting to the Conceptual DFT as a tool to explain the molecular interactions

Summary

Introduction

The marine environment is considered Earth’s last frontier of exploration. Our seas and oceans represent a very unknown resource for the discovery of novel organisms, (bio)products,. Recent advances in genetics and other (bio)molecular techniques are providing all necessary tools to access these still-untapped marine resources on a larger scale and, enabling exploitation of the true promise of the blue biotechnology [1]. The marine environment is acquiring even more interest as a source of new bioactive compounds, among these marine organisms derived bioactive peptides are considered a promising group of natural substances exhibiting different biological activities: antimicrobial, anticancer, antihypertensive, anti-inflammatory and so on. Sponges have recently attracted the great interest of pharmacologists, chemists and biochemists as a rich source of peculiar antimicrobial compounds that they have evolved to protect themselves due to their sessile nature

Methods

Results

Conclusion