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Chemical Reactivity and Bioactivity Rates Of Marine Peptides Hemiasterlin Derivatives. Cancer Treatment Through Conceptual Density Functional Theory

Mutwiri:Chemical Reactivity and Bioacti

Autor:	Washington Mutwiri
Verfügbarkeit:	Auf Lager.
Artikelnummer:	2319035
ISBN / EAN:	9783346190109

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Chemical Reactivity and Bioactivity Rates Of Marine Peptides Hemiasterlin Derivatives. Cancer Treatment Through Conceptual Density Functional Theory

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Autor: Washington Mutwiri
Verlag: GRIN Verlag
ISBN / EAN: 9783346190109
Bindung: Taschenbuch

Produktbeschreibung

Seminar paper from the year 2020 in the subject Chemistry - Bio-chemistry, , language: English, abstract: 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.