Innovative CDR grafting and computational methods for PD-1 specific nanobody design.

ABSTRACT:

Introduction

The development of nanobodies targeting Programmed Cell Death Protein-1 (PD-1) offers a promising approach in cancer immunotherapy. This study aims to design and characterize a PD-1-specific nanobody using an integrated computational and experimental approach.

Methods

An in silico design strategy was employed, involving Complementarity-Determining Region (CDR) grafting to construct the nanobody sequence. The three-dimensional structure of the nanobody was predicted using AlphaFold2, and molecular docking simulations via ClusPro were conducted to evaluate binding interactions with PD-1. Physicochemical properties, including stability and solubility, were analyzed using web-based tools, while molecular dynamics (MD) simulations assessed stability under phys

SUBMITTER: Devasani JR 

PROVIDER: S-EPMC11782559 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature