NanoDeNovo: De Novo Design of Anti-Poliovirus I Sabin Strain Nanobodies by Semi-Automated Computational Pipeline.

ABSTRACT: Despite global vaccination efforts, poliomyelitis continues to cause paralytic cases, highlighting the need for alternative therapeutic approaches. Nanobodies offer significant advantages over conventional antibodies due to their small size, stability, and low immunogenicity, yet few have been developed specifically against poliovirus. This study presents a fully computational pipeline for de novo design of nanobodies targeting Virus Protein 3 (VP3) of the Poliovirus I Sabin strain. Our integrated approach employed Ig-VAE for scaffold generation, ProteinMPNN and RFantibody for sequence design, tFold-Ab/Ag for structure prediction, multi-platform molecular docking (Rfantibody, Rosetta3, ClusPro2, ReplicaDock 2.0), molecular dynamics simulations, and humanization tools. The pipeline identifi

SUBMITTER: Kotelnikov DD 

PROVIDER: S-EPMC12524548 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature