Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

Kapakahines A–G are natural products isolated from the marine sponge Carteriospongia sp., characterized by complex molecular architectures composed of fused rings and diverse functional groups. Preliminary studies have indicated that some of these peptides may exhibit cytotoxic and antitumor activit...

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Bibliographic Details
Main Authors: Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik
Format: Article
Language:English
Published: MDPI AG 2025-05-01
Series:Computation
Subjects:
kapakahines A–G
density functional theory (DFT)
conceptual DFT (CDFT)
pKa
LogP
computational ADMET
Online Access:https://www.mdpi.com/2079-3197/13/5/111
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