Tiwari Anshul, Saxena Sandeep, Pant A B, Srivastava Prachi
Department of Ophthalmology, King George's Medical University, Lucknow, India ; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow, India.
Department of Ophthalmology, King George's Medical University, Lucknow, India.
J Ocul Biol Dis Infor. 2012 Dec 30;5(2):40-3. doi: 10.1007/s12177-012-9098-6. eCollection 2012.
Eales' disease is an idiopathic retinal vasculitis of the eye. The disease is predominantly characterized by recurrent vitreous hemorrhage. Interphotoreceptor retinol-binding protein 3 plays a significant role in the etiopathogenesis of this condition. It transports retinoids between the retinal pigment epithelium and the photoreceptors; hence, this protein is a potential target for docking studies. In silico data reveal that herbal molecules interact with regulatory domains of interphotoreceptor retinol-binding protein 3 (IRBP-3), resulting into significant docking score and also forms H-bond and several hydrophobic interactions between active residues of IRBP-3. These interactions between the active residues may lead to significant conformational change in that particular portion of the protein. This efficacy and suitability of ligand was determined on the basis of binding energy calculations. Ginkgolide showed minimum binding energy calculations among selected 10 other natural ligands. This fact of virtual screening for potential ligand can give new insights toward the therapeutic intonations and alterations toward the advances in treatment for Eales' disease.
伊尔斯病是一种眼部特发性视网膜血管炎。该疾病主要特征为反复性玻璃体出血。光感受器间视黄醇结合蛋白3在这种疾病的发病机制中起重要作用。它在视网膜色素上皮和光感受器之间转运视黄醇；因此，这种蛋白质是对接研究的潜在靶点。计算机模拟数据显示，草药分子与光感受器间视黄醇结合蛋白3（IRBP - 3）的调节域相互作用，产生显著的对接分数，并且在IRBP - 3的活性残基之间形成氢键和若干疏水相互作用。这些活性残基之间的相互作用可能导致该蛋白质特定部分发生显著的构象变化。配体的这种功效和适用性是基于结合能计算确定的。在选定的其他10种天然配体中，银杏内酯的结合能计算值最小。这种对潜在配体的虚拟筛选结果可为伊尔斯病治疗的治疗思路和治疗进展的改变提供新的见解。
