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.

Excerpt

Abstract
Introduction
Computational Methodology
Results and discussion
Conclusion
References

Objectives and Key Themes

This study aimed to assess the chemical reactivity and bioactivity of Hemiasterlin A and B, marine peptide derivatives used in cancer treatment, using Conceptual Density Functional Theory (CDFT). The research sought to understand their structural composition and predict their pKa values and bioactivity scores.

Chemical Reactivity of Hemiasterlin Derivatives
Bioactivity and Bioavailability Prediction of Marine Peptides
Application of Density Functional Theory in Drug Development
Anticancer Properties of Marine Peptides
Computational Methods for Predicting Molecular Properties

Chapter Summaries

Abstract: This abstract summarizes a study using the MNI2SX/Def2TZVP and MNI2SX models to understand the structure of marine peptide Hemiasterlin derivatives A and B used in cancer treatment. Conceptual Density Functional Theory (CDFT) calculated molecular properties and chemical descriptors. Fukui functions identified radical, electrophilic, and nucleophilic attack sites. A correlation between global hardness and pKa predicted pKa values accurately, while a homology technique predicted bioactivity and bioavailability scores.

Introduction: This chapter introduces the use of marine-derived bioactive metabolites in anticancer therapies. It highlights the challenges and successes in developing anticancer drugs from natural resources, focusing on marine peptides' diverse bioactivities, including antimicrobial, neuroprotective, and antitumor properties. The chapter emphasizes Hemiasterlin, a linear tripeptide with cytotoxic properties vital in leukemia treatment by inhibiting mitotic spindle formation and inducing apoptosis. The advantages of marine peptides over traditional chemotherapy, such as reduced immune system side effects, are also discussed, along with the use of marine peptides in combination with terrestrial anticancer agents.

Computational Methodology: This section details the computational methods used in the study. ChemAxon Calculator Plugins generated 3D structures and low-energy conformers. DFTBA and the MNI12SX/Def2TZVP/H20 model were employed for geometry optimization and re-optimization, respectively. Vibrational frequency analysis confirmed optimized structures. The MN12SX/Def2TZVP/H2O model was utilized to calculate the electronic properties for the chemical reactivity of Hemiasterlin A and B.

Results and discussion: This chapter presents the results of the study, beginning with the generation of molecular structures and bioactivity properties using ChemAxon Calculator Plugins and DFTBA program, and the MNI2SX/Def2TZVP/H20 model. It describes the optimization process and shows graphical sketches of the molecular structures of Hemiasterlin, Hemiasterlin A, and Hemiasterlin B. The chapter discusses the Density Functional Tight-Binding method, MNISX density functional method, and the SMD solvent model used in the optimization and analysis. The MNISX/DefTZVP/H20 model's role in determining electronic properties is highlighted, along with a discussion of energy levels and calculations to ensure minimum energy requirements for the molecular structures are met.

Keywords

Marine peptides, Hemiasterlin, anticancer, density functional theory, chemical reactivity, bioactivity, drug development, computational chemistry, Fukui function, pKa prediction, bioavailability.

Frequently Asked Questions about Marine Peptide Hemiasterlin: A Computational Study

What is the main topic of this study?

This study uses computational methods, specifically Conceptual Density Functional Theory (CDFT), to investigate the chemical reactivity and bioactivity of Hemiasterlin A and B, marine peptide derivatives with potential in cancer treatment. The research aims to understand their structural properties and predict their pKa values and bioactivity scores.

What are the key objectives of this research?

The primary objectives are to assess the chemical reactivity and bioactivity of Hemiasterlin A and B, predict their pKa values, and explore the application of Density Functional Theory (DFT) in drug development related to marine-derived anticancer peptides.

What computational methods were employed in this study?

The study utilized various computational methods. ChemAxon Calculator Plugins generated 3D structures and low-energy conformers. DFTBA and the MNI12SX/Def2TZVP/H2O model were used for geometry optimization and re-optimization. Vibrational frequency analysis confirmed optimized structures. The MN12SX/Def2TZVP/H2O model was crucial for calculating the electronic properties determining the chemical reactivity of Hemiasterlin A and B. The SMD solvent model was also employed.

What are the key findings of the study regarding Hemiasterlin A and B?

The study generated molecular structures and predicted bioactivity properties using ChemAxon Calculator Plugins, DFTBA, and the MNI2SX/Def2TZVP/H2O model. Fukui functions helped identify reactive sites for radical, electrophilic, and nucleophilic attacks. A correlation between global hardness and pKa allowed for accurate pKa value prediction. A homology technique was used to predict bioactivity and bioavailability scores. The results are presented graphically, showing optimized molecular structures.

What are the implications of this research for drug development?

This research contributes to the understanding of marine peptide's potential in cancer treatment by providing insights into their chemical reactivity and bioactivity. The computational approach offers a cost-effective and time-saving method for predicting molecular properties, aiding in the development of new anticancer drugs from marine sources. The study highlights the advantages of using marine peptides in cancer therapy, particularly their potential for reduced side effects compared to traditional chemotherapy.

What are the key themes explored in this study?

Key themes include the chemical reactivity of Hemiasterlin derivatives, bioactivity and bioavailability prediction of marine peptides, the application of DFT in drug development, the anticancer properties of marine peptides, and computational methods for predicting molecular properties.

What software and models were used?

The study utilized ChemAxon Calculator Plugins, DFTBA, MNI12SX/Def2TZVP/H2O, MN12SX/Def2TZVP/H2O, and the SMD solvent model.

What are the keywords associated with this research?