Flores-Holguín, N.; Salas-Leiva, J.S.; Glossman-Mitnik, D. Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential. Pharmaceuticals2023, 16, 1377.
Flores-Holguín, N.; Salas-Leiva, J.S.; Glossman-Mitnik, D. Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential. Pharmaceuticals 2023, 16, 1377.
Flores-Holguín, N.; Salas-Leiva, J.S.; Glossman-Mitnik, D. Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential. Pharmaceuticals2023, 16, 1377.
Flores-Holguín, N.; Salas-Leiva, J.S.; Glossman-Mitnik, D. Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential. Pharmaceuticals 2023, 16, 1377.
Abstract
Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch of chemistry that explains and predicts the behavior of chemical reactions based on the electronic structure of molecules. Conceptual Density Functional Theory (CDFT) and Computational Peptidology (CP) are computational approaches used to study the behavior of atoms, molecules, and peptides. In this study, we present the results of our investigation of the chemical reactivity and ADMET properties of Stellatolides A-H using a novel computational approach called Conceptual DFT-based Computational Peptidology (CDFT-CP). Our study uses CDFT and CP to predict the reactivity and stability of molecules and to understand the behavior of peptides at the molecular level. We also predict the ADMET properties of the Stellatolides A-H to provide insight into their effectiveness, potential side effects, and optimal dosage and route of administration. This study sheds light on the potential of Stellatolides A-H as promising candidates for drug development and highlights the potential of CDFT-CP for the study of other natural compounds and peptides.
Keywords
Drug discovery; computational chemistry; conceptual DFT; marine cyclopeptides; chemical reactivity properties; bioavailability scores
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
