Abstract
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of marine origin named Mirabamides A–H. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The active sites suitable for nucleophilic, electrophilic, and radical attacks were chosen by linking them with the Fukui function indices, nucleophilic and electrophilic Parr functions, and condensed Dual Descriptor , respectively. Additionally, the p values for the different peptides are predicted with great accuracy as well as the ability of the studied molecule in acting as an efficient inhibitor of the formation of Advanced Glycation Endproducts (AGEs), which constitutes a useful knowledge for the development of drugs for fighting Diabetes, Alzheimer and Parkinson diseases. Finally, the bioactivity scores for the Mirabamides A–H are predicted through different methodologies.
Highlights
The sea is an inexhaustible source of natural resources that give rise to molecules that can serve as a guide for the development of new medicines
The molecular structures of the optimized conformers of the Mirabamides A–H obtained as mentioned in the Settings and Computational Methods section, and whose graphical sketches are shown in Figure 1, were reoptimized in the gas phase by considering the DFTBA
It was concluded that the key factor in the study of the chemical reactivity of the potential Advanced Glycation Endproducts (AGEs)’ inhibitors was on their nucleophilic character, and there are several definitions of nucleophilicity [65], our results suggested that the inverse of the net electrophilicity ∆ω ± could be a good definition for the nucleophilicity N
Summary
The sea is an inexhaustible source of natural resources that give rise to molecules that can serve as a guide for the development of new medicines. For this reason, numerous investigations have been carried out in recent years dedicated to the search for new natural products that can be obtained from the knowledge of marine species [1]. It is our belief that the bioactivity of these peptides is intimately related to their chemical reactivity from a molecular perspective [3,4] For this reason, we consider it essential to study the chemical reactivity of natural products that have the
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