Applications and Prospects of Computer-aided Drug Design for the Development of 99mTc-labelled Isonitrile-carbohydrate Derivatives for Tumour Imaging.

Effective and accurate drugs for imaging and tumour diagnostics are essential for the early detection of diseases and the development of treatment plans. 18F-2-Fluoro-2-deoxy-D-glucose ([18F]FDG) is the most widely used molecular tumour probe for positron emission tomography (PET) in clinical applications. However, no comparable molecular probes have been approved for single-photon emission computed tomography (SPECT) in clinical diagnostics. In recent years, significant advancements have been made in tumour probes containing 99mTc-labelled isonitrileglucose molecules, which exhibit high specificity and sensitivity for tumour diagnosis, providing clear SPECT image contrast and diagnostic performance comparable to [18F]FDG. Based on research from our group and previous studies in the literature, the primary objective of this perspective is to investigate the structural design, molecule-target interactions, and protein-ligand complex energies of 99mTc-labelled isonitrile-carbohydrate tumour probes from the perspective of computeraided drug design (CADD). The findings presented here provide a reference and motivation for the development of novel 99mTc-labelled carbohydrate-based tumour probes.