This study involved the assessment of the MNI2SX/Def2TZVP and the MNI2SX models to enhance the understanding of the structural composition of marine peptide Hemisterline derivatives A and B used in cancer treatment.
The Conceptual Density Functional theory was used in the calculation of molecular properties of the system chemical descriptors during the study. Integration of the active molecular regions into their respective Fukui functions was used in the selection of radical, electrophilic, and nucleophilic attacks.
Additionally, the proposed correlation between global hardness and the pKa was used as the basis of deriving accurate predictions for the pKa values while a homology technique was used in the prediction of bioactivity and bioavailability scores of the peptides under investigation.
Inhaltsverzeichnis (Table of Contents)
- Abstract
- Introduction
- Results and discussion
- Conclusion
- References
Zielsetzung und Themenschwerpunkte (Objectives and Key Themes)
This study aims to investigate the chemical reactivity and bioactivity of Hemiasterlin derivatives A and B, marine peptides used in cancer treatment, through the application of Conceptual Density Functional Theory. The study utilizes various computational methods to analyze the molecular properties, reactivity, and bioactivity of these peptides, with a focus on understanding their potential as anticancer agents.
- Chemical reactivity of Hemiasterlin derivatives
- Bioactivity and bioavailability of Hemiasterlin derivatives
- Application of Conceptual Density Functional Theory in drug development
- Potential of marine peptides as anticancer agents
- Comparison of Hemiasterlin derivatives' properties to existing anticancer drugs
Zusammenfassung der Kapitel (Chapter Summaries)
- Abstract: Provides an overview of the study's objective, methods, and key findings regarding the chemical reactivity and bioactivity of Hemiasterlin derivatives A and B, marine peptides used in cancer treatment. It highlights the use of Conceptual Density Functional Theory and computational methods for analyzing the molecular properties and potential anticancer applications of these peptides.
- Introduction: Discusses the significance of marine peptides in cancer treatment, highlighting the diversity of bioactive metabolites found in marine ecosystems and their potential for developing novel anticancer therapies. It introduces Hemiasterlin, a linear tripeptide with cytotoxic properties effective in leukemia treatment, and its derivatives A and B. The introduction also emphasizes the need for understanding the structural and biosynthetic properties of marine agents to enhance their pharmaceutical potential.
- Results and discussion: This section delves into the computational methods used to analyze the molecular properties of Hemiasterlin derivatives A and B. It explains the optimization of the molecular structures, the application of DFTBA program, and the use of MNISX density functional method for determining electronic properties. The section also discusses the relationship between electronic properties, reactivity, and bioactivity of the derivatives.
Schlüsselwörter (Keywords)
The study focuses on marine peptides, Hemiasterlin derivatives, anticancer properties, Conceptual Density Functional Theory, molecular properties, Fukui functions, bioactivity, reactivity, computational methods, drug development, and marine natural products.
- Quote paper
- Washington Mutwiri (Author), 2020, Chemical Reactivity and Bioactivity Rates Of Marine Peptides Hemiasterlin Derivatives. Cancer Treatment Through Conceptual Density Functional Theory, Munich, GRIN Verlag, https://www.hausarbeiten.de/document/538132
