Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory

• 作者: Daniel Glossman-Mitnik Juan Frau Norma Flores-Holguín
• 来源期刊: 计算分子生物学(英文)
• 学科: 化学
• 关键词: Hemiasterlins COMPUTATIONAL Chemistry CONCEPTUAL DFT BIOAVAILABILITY Bioactivity SCORES
• 年，卷（期）: 2019,（4）
• 页码范围: 95-107
• 页数: 13页
• 分类号: O62

摘要

This study involved the assessment of the MNI2SX/Def2TZVP/H2O model chemistry to enhance the understanding of the structural composition of the marine peptide Hemiasterlin and its 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 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.