Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone

• 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: 医学
• 关键词: CHOLECYSTOKININ Peptide HORMONE (CCK-8) Conceptual DFT Chemical Reactivity DRUG-LIKENESS FEATURES Bioactivity SCORES
• 年，卷（期）: 2019,（2）
• 页码范围: 41-47
• 页数: 7页
• 分类号: R73

摘要

Five density functionals, CAM-B3LYP, LC-ωPBE, MN12SX, N12SX and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular and chemical reactivity properties of the Cholecystokinin peptide hormone (CCK-8) in the presence of water. All the chemical reactivity descriptors for the systems were calculated via Conceptual Density Functional Theory (CDFT). The potential bioavailability and druggability as well as the bioactivity scoresfor CCK-8 were predicted through different methodologies already reported in the literature which have been previously validated during the study of different peptidic systems. The conclusion was that the CCK-8 peptide will be moderately bioactive regarding all the interactions.