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Repisalud author Flores-Holguin, Norma author Frau, Juan author Glossman-Mitnik, Daniel 2024-09-10T13:09:41Z 2024-09-10T13:09:41Z 2019-09 Flores-Holguin N, Frau J, Glossman-Mitnik D. Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs. Molecules. 2019 Sep;24(18):3312. http://hdl.handle.net/20.500.13003/15175 https://hdl.handle.net/20.500.12105/22754 31514433 10.3390/molecules24183312 1420-3049 Molecules 2-s2.0-85072141836 488830500104 L629319550 A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group. eng Papuamides Chemical Reactivity Theory pKa Bioavailability Bioactivity scores Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A-F Marine Drugs research article