An Alternative Approach to Computational Peptidology Based on Conceptual DFT and Empirical Bioactivity Scores
Journal Title: UNKNOWN - Year 2019, Vol 9, Issue 3
Abstract
This work presents the results of a study of the global and local chemical reactivity of the antineoplastic Elisidepsin and Plitidepsin marine drugs based on the calculation of descriptors coming from Conceptual DFT for their consideration as a tool to explain the molecular interactions, and as a useful complement to those approximations based on Molecular Docking. The knowledge of the values of the global and local descriptors of the molecular reactivity of the Elisidepsin and Plitidepsin molecules obtained through our proposed methodology could be useful in the development of new drugs based on these compound or some analogs relying in the chemical interaction between these peptides and their biological receptors of protein kind. It can be concluded that the Conceptual DFT approximation to the global and local chemical reactivity based on the descriptors can provide interesting information for the consideration of both molecules a potential drugs. This is complemented with a study on AGEs inhibition by comparison with the usual molecular systems considered for that task. Finally, the bioactivity scores for Elisidepsin and Plitidepsin are predicted by considering similarity searches of compounds with structures that can be compared to those that are being studied whose pharmacological properties are well known.
Authors and Affiliations
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Keywords
Related Articles
- EP ID EP670183
- DOI -
- Views 72
- Downloads 0
Synthesis and Biological Evaluation of Novel 1,4-Disubstituted 1,2,3-Triazoles and Bis 1,2,3-Triazoles as Anti-Bacterial Agents
A library of novel 1,4-disbustituted 1,2,3-triazoles 3a-3k was prepared by using Click-chemistry concept. In this 1,3-dipolar cycloaddition, the 3-methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde (1) was used as alkyne partner...
The Potential Inhibitors in Traditional Chinese Medicine for BCR-ABL T315I Mutation of Chronic Myelogenous Leukemia
Chronic Myelogenous Leukemia (CML) is a myeloproliferative disorder characterized by the appearance of abnormal proliferation of white blood cells in the Philadelphia chromosome. Current drugs target ABL kinase may have...
Convenient Synthesis and Structural Characterization of a Series of Methyl 4-[2-(cyclized amino)ethoxy]benzoate Esters as Key Intermediates in Synthesis of Selective Estrogen Receptor Modulators.
Estrogen receptors, the important selective targets in management of serious aspects in women health challenging issues, guided the scope of drug discovery towards developing new entities treati...
The Use of Carboranes in Cancer Drug Development
Over the past decade, there has been a rising interest in the use of carboranes as a potential pharmacophoric moiety in the development of new drugs for the treatment of various types of cancer. The unique physical and c...
Isolation and Characterization of Compounds from the Leaves of Melia azedarach and Stem Bark of Albizia schimperiana and Evaluation for Antimicrobial Activities
Infectious diseases remain a major threat to public health. Despite tremendous progress in human medicine, their impact is particularly great in developing countries because of the relative unavailability of...