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.