PDF(Pubmed)
Abstract：
This study reports the first application of in silico methods to assess the toxicity of 4-chloromethcathinone (4-CMC), a novel psychoactive substance (NPS). Employing advanced toxicology in silico tools, it was possible to predict crucial aspects of the toxicological profile of 4-CMC, including acute toxicity (LD50), genotoxicity, cardiotoxicity, and its potential for endocrine disruption. The obtained results indicate significant acute toxicity with species-specific variability, moderate genotoxic potential suggesting the risk of DNA damage, and a notable cardiotoxicity risk associated with hERG channel inhibition. Endocrine disruption assessment revealed a low probability of 4-CMC interacting with estrogen receptor alpha (ER-α), suggesting minimal estrogenic activity. These insights, derived from in silico studies, are critical in advancing the understanding of 4-CMC properties in forensic and clinical toxicology. These initial toxicological findings provide a foundation for future research and aid in the formulation of risk assessment and management strategies in the context of the use and abuse of NPSs.
摘要：
这项研究报告了首次应用计算机方法评估4-氯甲基卡西酮（4-CMC）的毒性，一种新的精神活性物质（NPS）。在硅工具中采用先进的毒理学，可以预测4-CMC毒理学特征的关键方面，包括急性毒性（LD50），遗传毒性，心脏毒性,以及它对内分泌干扰的潜力。获得的结果表明具有物种特异性变异性的显着急性毒性，中等的遗传毒性潜力表明DNA损伤的风险，和显著的心脏毒性风险与hERG通道抑制相关。内分泌干扰评估显示4-CMC与雌激素受体α（ER-α）相互作用的概率较低，表明雌激素活性最小。这些见解,来自计算机模拟研究，对于提高对法医和临床毒理学中4-CMC特性的理解至关重要。这些初步的毒理学发现为未来的研究奠定了基础，并有助于在使用和滥用NPSs的情况下制定风险评估和管理策略。
