Abstract：
Alzheimer\'s disease (AD) poses a significant global health challenge, necessitating the exploration of novel therapeutic strategies. Fyn Tyrosine Kinase has emerged as a key player in AD pathogenesis, making it an attractive target for drug development. This study focuses on investigating the potential of Papaveroline as a drug candidate for AD by targeting Fyn Tyrosine Kinase. The research employed high-throughput virtual screening and QSAR analysis were conducted to identify compounds with optimal drug-like properties, emphasizing adherence to ADMET parameters for further evaluation. Molecular dynamics simulations to analyze the binding interactions between Papaveroline and Staurosporine with Fyn Tyrosine Kinase over a 200-ns period. The study revealed detailed insights into the binding mechanisms and stability of the Papaveroline-Fyn complex, showcasing the compound\'s potential as an inhibitor of Fyn Tyrosine Kinase. Comparative analysis with natural compounds and a reference compound highlighted Papaveroline\'s unique characteristics and promising therapeutic implications for AD treatment. Overall, the findings underscore Papaveroline\'s potential as a valuable drug candidate for targeting Fyn Tyrosine Kinase in AD therapy, offering new avenues for drug discovery in neurodegenerative diseases. This study contributes to advancing our understanding of molecular interactions in AD pathogenesis and paves the way for further research and development in this critical area.
摘要：
阿尔茨海默病(AD)对全球健康构成重大挑战,有必要探索新的治疗策略。Fyn酪氨酸激酶已成为AD发病机制中的关键参与者，使其成为药物开发的有吸引力的目标。这项研究的重点是通过靶向Fyn酪氨酸激酶来研究Papaveroline作为AD候选药物的潜力。该研究采用高通量虚拟筛选和QSAR分析来鉴定具有最佳药物样性质的化合物，强调坚持ADMET参数以进行进一步评估。分子动力学模拟分析了在200ns周期内Papaveroline和Staurosporine与Fyn酪氨酸激酶之间的结合相互作用。该研究揭示了对Papaveroline-Fyn复合物的结合机制和稳定性的详细见解，展示该化合物作为Fyn酪氨酸激酶抑制剂的潜力。与天然化合物和参考化合物的比较分析强调了Papaveroline的独特特征和对AD治疗的有希望的治疗意义。总的来说,这些发现强调了Papaveroline作为AD治疗中靶向Fyn酪氨酸激酶的有价值的候选药物的潜力，为神经退行性疾病的药物发现提供了新的途径。这项研究有助于促进我们对AD发病机理中分子相互作用的理解，并为这一关键领域的进一步研究和开发铺平了道路。
