Boron neutron capture therapy (BNCT) is a highly targeted, selective and effective technique to cure various types of cancers, with less harm to the healthy cells. In BNCT, it is crucial to have high quality boron agents with acceptable bio-selectivity, homogeneous distribution and deliver in required quantity, similar to chemotherapy and other radiotherapy for tumor treatment. Nevertheless, boron drugs currently used in clinical trials yet to meet the full requirements. On the other hand, BNCT processing has opened up the era of renaissance due to the advanced development of the high-quality neutron source and the global construction of new BNCT centers. Consequently, there is an urgent need to use boron agents that have increased biocapacity. In silico molecular docking and molecular dynamic simulation technologies have been used to accelerate screening, particularly for small molecules of boron agents. The boron agent and interacting protein's binding energy (BE), geometric shape complementary score (GSCS) and dynamic simulation results will certainly be helpful to researchers in optimizing druggable boron agents for the BNCT application. This work reports the in silico docking and molecular simulation results of the optimized small boron agents, such as 4-borono-L-phenylalanine (BPA) with optimized proteins like the L-type amino acid transporter 1 (LTA1, also known as SLC7A5), epidermal growth factor receptor (EGFR) and cellular myelocytomatosis (MYC), will be examined. The clinical status of these proteins (SLC7A5, EGFR, and MYC), which are highly relevant to cancers that may be treated with BNCT, has been assessed using bioinformatics technology and discussed accordingly.

Yinghuai Zhu has completed his PhD at the age of 28 years from Nankai University and postdoctoral studies from Northern Illinois University. He is the expert in new drug R&D, Sunshine Lake Pharma Co., Ltd. He has published more than 90 papers in reputed journals and has been cited more than 3600 times.