Jain Divya, Udhwani Trishang, Sharma Shreshtha, Gandhe Aishwarya, Reddy Palugulla Bhaskar, Nayarisseri Anuraj, Singh Sanjeev Kumar
In silico Research Laboratory,Eminent Biosciences,Mahalakshmi Nagar,Indore-452010,Madhya Pradesh,India.
Department of Biotechnology and Microbiology,Government PG Arts and Science College, Ratlam-457001, Madhya Pradesh,India.
Bioinformation. 2019 Feb 28;15(2):68-78. doi: 10.6026/97320630015068. eCollection 2019.
Multiple cytokines play a pivotal role in the pathogenesis of Rheumatoid Arthritis by inducing intracellular signaling and it is known that the members of the Janus kinase (JAK) family are essential for such signal transduction. Janus kinase 3 is a tyrosine kinase that belongs to the Janus family of kinases. Drugs targeting JAK3 in the treatment of Rheumatoid arthritis is relevant. Therefore, it is of interest to design suitable inhibitors for JAK3 dimer using molecular docking with Molegro Virtual Docker. The compound possessing the highest affinity score is subjected to virtual screening to retrieve inhibitors. The compound SCHEMBL19100243 (PubChem CID- 76749591) displays a high affinity with the target protein. The affinity scores of this compound are more than known drugs. ADMET analysis and BOILED Egg plot provide insights into this compound as a potent inhibitor of JAK3.
多种细胞因子通过诱导细胞内信号传导在类风湿性关节炎的发病机制中起关键作用，并且已知 Janus 激酶（JAK）家族成员对于这种信号转导至关重要。Janus 激酶 3 是一种酪氨酸激酶，属于 Janus 激酶家族。靶向 JAK3 治疗类风湿性关节炎具有重要意义。因此，利用 Molegro Virtual Docker 进行分子对接来设计适合 JAK3 二聚体的抑制剂很有意义。对具有最高亲和力得分的化合物进行虚拟筛选以检索抑制剂。化合物 SCHEMBL19100243（PubChem CID - 76749591）与靶蛋白显示出高亲和力。该化合物的亲和力得分高于已知药物。ADMET 分析和“水煮蛋”图为该化合物作为 JAK3 的有效抑制剂提供了深入见解。
