title: Protein-ligand interaction studies of retinol-binding protein 3 with herbal molecules using AutoDock for the management of Eales' disease.
abstract: 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.
authors.affiliation: Department of Ophthalmology, King George's Medical University, Lucknow, India ; Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow, India.
authors.forename: Anshul
authors.initials: A
authors.lastname: Tiwari
authors.affiliation: Department of Ophthalmology, King George's Medical University, Lucknow, India.
authors.forename: Sandeep
authors.initials: S
authors.lastname: Saxena
authors.affiliation: Indian Institute of Toxicological Research, Lucknow, India.
authors.forename: A B
authors.initials: AB
authors.lastname: Pant
authors.affiliation: Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow, India.
authors.forename: Prachi
authors.initials: P
authors.lastname: Srivastava
keywords: Binding energy; Docking; Eales’ disease; Genetic algorithm; Hemorrhages; IRBP-3; Venoocclusive