| Summary: | Prostate cancer (PCa) is the second most frequently diagnosed cancer for men and is viewed as the fifth leading cause of death worldwide. The body mass index (BMI) is taken as a vital criterion to elucidate the association between obesity and PCa. In this study, systematic methods are employed to investigate how obesity influences the noncutaneous malignancies of PCa. By comparing the core signaling pathways of lean and obese patients with PCa, we are able to investigate the relationships between obesity and pathogenic mechanisms and identify significant biomarkers as drug targets for drug discovery. Regarding drug design specifications, we take drug–target interaction, drug regulation ability, and drug toxicity into account. One deep neural network (DNN)-based drug–target interaction (DTI) model is trained in advance for predicting drug candidates based on the identified biomarkers. In terms of the application of the DNN-based DTI model and the consideration of drug design specifications, we suggest two potential multiple-molecule drugs to prevent PCa (covering lean and obese PCa) and obesity-specific PCa, respectively. The proposed multiple-molecule drugs (apigenin, digoxin, and orlistat) not only help to prevent PCa, suppressing malignant metastasis, but also result in lower production of fatty acids and cholesterol, especially for obesity-specific PCa.
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