In Silico Design and Analysis of Cyanobacterial Pseudo Natural Products.

ABSTRACT: Marine cyanobacteria produce natural products (NPs) with potent and selective bioactivity against a broad range of diseases. However, like many NPs, most exhibit poor drug-like physicochemical properties, and the discovery of structurally novel NPs is declining. To address these challenges, we generated an in silico library of 2,415 cyanobacterial pseudo-NPs by tethering cyanobacterial NP fragments with privileged scaffolds from noncyanobacterial NPs via hypothetical amide bond formation. This library was analyzed using computational platforms to assess predicted physicochemical and ADME/Tox properties, lead-likeness penalties, NP-likeness scores, Tanimoto similarity coefficients, and Synthetic Accessibility Scores. Comparisons to public compound libraries showed that most cyanobacterial p

SUBMITTER: Hernandez-Mejias AD 

PROVIDER: S-EPMC12809297 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature