Flores-Holguin, Norma published the artcileConceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A-G Family of Marine Natural Drugs, Application of N-Methylformamide, the main research area is veraguamide natural drug density functional theory pharmacokinetics computational peptidol; ADMET; KID (Koopmans In DFT); Veraguamides A–G; computational peptidology; computational pharmacokinetics; conceptual DFT.
As a continuation of our research on the chem. reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated mol. modeling protocol has been used for the study of the chem. reactivity and bioactivity properties of the Veraguamides A-G family of marine natural drugs. This protocol results from the estimation of the conceptual d. functional theory (CDFT) chem. reactivity descriptors together with several chemoinformatics tools commonly considered within the process of development of new therapeutic drugs. CP-CDFT is a branch of computational chem. and mol. modeling dedicated to the study of peptides, and it is a protocol that allows the estimation with great accuracy of the CDFT-based reactivity descriptors and the associated phys. and chem. properties, which can aid in determining the ability of the studied peptides to behave as potential useful drugs. Moreover, the superiority of the MN12SX d. functional over other long-range corrected d. functionals for the prediction of chem. and phys. properties in the presence of water as the solvent is clearly demonstrated. The research was supplemented with an investigation of the bioactivity of the mol. systems and their ADMET (absorption, distribution, metabolism, excretion, and toxicity) parameters, as is customary in medicinal chem. Some instances of the CDFT-based chem. reactivity descriptors’ capacity to predict the pKas of peptides as well as their potential as AGE inhibitors are also shown.
Marine Drugs published new progress about Advanced glycation end product inhibitors. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics