Department of Health Informatics, College of Public Health and Health Informatics, Qassim University, Al Bukayriyah 52741, Saudi Arabia.
Molecules. 2022 Oct 19;27(20):7050. doi: 10.3390/molecules27207050.
Schizophrenia is a horrible mental disorder characterized by distorted perceptions of reality. Investigations have not identified a single etiology for schizophrenia, and there are multiple hypotheses based on various aspects of the disease. There is no specific treatment for schizophrenia. Hence, we have tried to investigate the updated information stored in the genetic databases related to genes that could be responsible for schizophrenia and other related neuronal disorders. After implementing combined computational methodology, such as protein-protein interaction analysis led by system biology approach, in silico docking analysis was performed to explore the 3D binding pattern of natural compounds while interacting with STXBP1. The best-identified compound was CID:5319292 based on -10.3 kcal/mol binding energy. Further, selected complexes were dynamically evaluated by MDS methods, and the output reveals that the STXBP1-CID:5281800 complex showed the lowest RMSD value, i.e., between 0.3 and 0.4 nm. Hence, identified compounds could be used to develop and treat neuronal disorders after in vivo/in vitro testing.
精神分裂症是一种可怕的精神障碍，其特征是对现实的扭曲感知。研究尚未确定精神分裂症的单一病因，并且有多种基于疾病各个方面的假设。目前还没有针对精神分裂症的特定治疗方法。因此，我们试图研究与可能导致精神分裂症和其他相关神经元疾病的基因相关的遗传数据库中存储的最新信息。在实施了综合计算方法，如系统生物学方法引导的蛋白质-蛋白质相互作用分析之后，进行了计算机对接分析，以探索天然化合物与 STXBP1 相互作用时的 3D 结合模式。根据-10.3 kcal/mol 的结合能，确定了最佳识别的化合物为 CID:5319292。此外，通过 MDS 方法对选定的复合物进行了动态评估，结果表明，STXBP1-CID:5281800 复合物的 RMSD 值最低，即在 0.3 到 0.4nm 之间。因此，在进行体内/体外测试后，鉴定出的化合物可用于开发和治疗神经元疾病。
