METHODS: In silico target prediction was first employed to predict the probability of the bromophenols interacting with key protein targets based on a model trained on known bioactivity data and chemical similarity considerations. Next, we tested the functional effect of natural bromophenols from Symphyocladia latiuscula on the CCK2 receptor followed by a molecular docking simulation to predict interactions between a compound and the binding site of the target protein.
RESULTS: Results of cell-based functional G-protein coupled receptor (GPCR) assays demonstrate that bromophenols 2,3,6-tribromo-4,5-dihydroxybenzyl alcohol (1), 2,3,6-tribromo-4,5-dihydroxybenzyl methyl ether (2), and bis-(2,3,6-tribromo-4,5-dihydroxybenzyl) ether (3) are full CCK2 antagonists. Molecular docking simulation of 1‒3 with CCK2 demonstrated strong binding by means of interaction with prime interacting residues: Arg356, Asn353, Val349, His376, Phe227, and Pro210. Simulation results predicted good binding scores and interactions with prime residues, such as the reference antagonist YM022.
CONCLUSIONS: The results of this study suggest bromophenols 1-3 are CCK2R antagonists that could be novel therapeutic agents for CCK2R-related diseases, especially anxiety and depression.
SCOPE OF REVIEW: This review paper concisely collates and reviews the information reported in the simulation research in terms of MC simulation of radiosensitization and dose enhancement effects caused by the inclusion of Au NPs in tumor cells, simulation mechanisms, benefits and limitations.
MAJOR CONCLUSIONS: In this review, we first explore the recent advances in MC simulation on Au NPs radiosensitization. The MC methods, physical dose enhancement and enhanced chemical and biological effects is discussed, followed by some results regarding the prediction of dose enhancement. We then review Multi-scale MC simulations of Au NP-induced DNA damages for X-ray irradiation. Moreover, we explain and look at Multi-scale MC simulations of Au NP-induced DNA damages for X-ray irradiation.
GENERAL SIGNIFICANCE: Using advanced chemical module-implemented MC simulations, there is a need to assess the radiation-induced chemical radicals that contribute to the dose-enhancing and biological effects of multiple Au NPs.
METHOD: We conducted a cross-sectional analysis to compare ChatGPT, Google Bard, and medical students in mass casualty incident (MCI) triage using the Simple Triage And Rapid Treatment (START) method. A validated questionnaire with 15 diverse MCI scenarios was used to assess triage accuracy and content analysis in four categories: "Walking wounded," "Respiration," "Perfusion," and "Mental Status." Statistical analysis compared the results.
RESULT: Google Bard demonstrated a notably higher accuracy of 60%, while ChatGPT achieved an accuracy of 26.67% (p = 0.002). Comparatively, medical students performed at an accuracy rate of 64.3% in a previous study. However, there was no significant difference observed between Google Bard and medical students (p = 0.211). Qualitative content analysis of 'walking-wounded', 'respiration', 'perfusion', and 'mental status' indicated that Google Bard outperformed ChatGPT.
CONCLUSION: Google Bard was found to be superior to ChatGPT in correctly performing mass casualty incident triage. Google Bard achieved an accuracy of 60%, while chatGPT only achieved an accuracy of 26.67%. This difference was statistically significant (p = 0.002).