Computational Study of Radiopharmaceuticals

Abstract

Radiopharmaceuticals contain radionuclides and pharmaceuticals. Research on radiopharmaceuticals has been increasing in recent years by increasing the importance of early diagnosis in diseases. It is generally accepted that investigation and development of new radiopharmaceuticals are time and resource consuming. Computational methods have provided exciting contributions to pharmaceutical research and development. The need for designing new radiopharmaceutical drugs enhances the importance of computational programs. At this point, the structure, chemical, physical and physicochemical properties of molecules should be predicted/evaluated by using computational methods. While these methods obtain useful estimates, they make it easier for researchers and clinicians to make the right choices. Also, by providing accurate and effective results, they contribute to reduce the cost of research and can be used to simulate complex biochemical situations before research helping us to avoid harmful effects of drugs. In this study, authors emphasis about radiopharmaceuticals and the computational tools related to the development of new radiopharmaceuticals.

Insights into Peptidoglycan-Targeting Radiotracers for Imaging Bacterial Infections: Updates, Challenges, and Future Perspectives

“…Therefore, optimization of the biodistribution profile using different structural modifications needs to be explored. It is worth mentioning that the lengthy and complex chemical and chemo-enzymatic procedures during the synthesis of peptido­glycan-based precursors leave a small room for structural manipulations. ,, A plausible solution to mitigate these challenges and fast-track the development process requires the use of computational tools such as docking and high-throughput screening to create chemical libraries with diverse molecular adaptations that will predict how structural, chemical, physical, and physicochemical properties of molecules can alter the net cellular uptake through interaction with target enzymes and the pharmacokinetic profiling. ,− …”

“… 37 , 128 , 129 A plausible solution to mitigate these challenges and fast-track the development process requires the use of computational tools such as docking and high-throughput screening to create chemical libraries with diverse molecular adaptations that will predict how structural, chemical, physical, and physicochemical properties of molecules can alter the net cellular uptake through interaction with target enzymes and the pharmacokinetic profiling. 127 , 130 − 133 …”