Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study

Author:

Flores-Holguín Norma1,Frau Juan2,Glossman-Mitnik Daniel1

Affiliation:

1. Centro de Investigación en Materiales Avanzados

2. University of the Balearic Islands

Abstract

Abstract Romidepsin is a cyclic peptide derived from a natural product that has shown remarkable therapeutic potential for the treatment of cancer and other diseases. In this study, we employ a CDFT-based Computational Peptidology methodology to investigate the chemical reactivity and bioactivity properties of Romidepsin. Our approach combines conceptual density functional theory descriptors with cheminformatics tools to estimate the bioactivity scores, and identify the drug-likeness of Romidepsin. Our results provide insights into the potential of Romidepsin as a useful drug candidate for various therapeutic applications beyond cancer treatment.

Publisher

Research Square Platform LLC

Reference1016 articles.

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