Abstract
A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A–H pharmacokinetics are also reported.
Highlights
Several natural resources in the sea may generate molecules which could be a lead toward the design of new medical drugs
In order to get a glimpse of the potential therapeutic properties of the considered peptides, Simplified Molecular Input Line Entry Specification (SMILES) notations for the molecular systems under consideration were fed into the online Molinspiration software from Molinspiration
The Discodermins A-H family of cyclodepsipeptides of marine origin has been studied by resorting to some techniques of common use in the process of drug discovery and development showing that these kind molecules can be regarded as potential therapeutic drugs. With this knowledge in mind, the chemical reactivity of the studied peptides has been exhaustively analyzed through the optimization of their structures using a MN12SX/Def2SVP/H2O model chemistry and the determination of their electronic properties by means of an improved model chemistry, namely MN12SX/Def2TZVP/H20, already used in previous works for the study of peptides, demonstrating their usefulness for this kind of calculations
Summary
Several natural resources in the sea may generate molecules which could be a lead toward the design of new medical drugs. It is for this reason that many recent studies have been undertaken towards new products where the knowledge of marine natural products is used as important source of information [1]. The first activity assigned to a peptide was neurotoxicity; at present, they are associated with other functions, such as cardiotonic, antiviral and antitumor, cardiotoxic and antimicrobial activity. These functions, in addition to their excellent binding properties, low off-target toxicity, and high stability, make peptides promising molecules for the development of new therapeutics. Peptides are present in many marine species, and the extensive research that has been conducted on them has doi:10.20944/preprints202008.0351.v1
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