a School of Bioengineering, Department of Genetic Engineering , SRM University , Kattankulathur 603203 , Tamilnadu , India.
J Biomol Struct Dyn. 2018 Dec;36(16):4320-4337. doi: 10.1080/07391102.2017.1415821. Epub 2018 Jan 3.
Bruton's tyrosine Kinase (BTK) is a cytoplasmic, non-receptor tyrosine kinase expressed in hematopoietic cells. BTK plays a critical role in many cellular signalling pathways making it a potential target to treat autoimmune diseases and cancer. BTK signalling is important for the production of arthritis-associated antibodies, and inhibiting BTK will help the system to block the production of disease-associated antibodies. In this study, we have implemented ligand-based pharmacophore modelling and virtual screening against natural compounds followed by molecular docking, density functional theory and molecular dynamics studies for 50 ns. Four compounds with high affinity towards BTK were identified, and it could be used as a potent lead molecule for designing BTK inhibitor.
布鲁顿酪氨酸激酶（BTK）是一种在造血细胞中表达的细胞质非受体酪氨酸激酶。BTK 在许多细胞信号通路中发挥着关键作用，使其成为治疗自身免疫性疾病和癌症的潜在靶点。BTK 信号对于关节炎相关抗体的产生很重要，抑制 BTK 将有助于系统阻断疾病相关抗体的产生。在这项研究中，我们针对天然化合物实施了基于配体的药效团建模和虚拟筛选，然后进行了分子对接、密度泛函理论和分子动力学研究，持续了 50ns。鉴定出四种对 BTK 具有高亲和力的化合物，可作为设计 BTK 抑制剂的有效先导分子。
