title: Virtual Screening of Natural and Synthetic Ligands Against Diabetic Retinopathy by Molecular Interaction With Angiopoietin-2.
abstract: OBJECTIVE
  Diabetic retinopathy (DR) is the most common diabetic eye disease and a leading cause of blindness. The role of angiopoietin-2 a tyrosine kinase receptor is well-reported in angiogenesis during the onset of the disease. The purpose of this study is to screen out more potential herbal molecules which can evidently be used as a better, natural and safe herbal drug against this disease.
  
  
  METHODS
  In silico virtual screening and molecular interaction studies were performed.
  
  
  METHODS
  The current course of work focused on molecular interactions on angiopoietin-2 protein with selected natural ligands, namely allicin, ajoene, D-pinitol and salacinol, along with synthetic ones like nateglinide, biguanide, tolbutamide and tolazamide. There was an attempt to carry out the virtual comparative study between natural and synthetic ligands. Proceeding toward this approach, docking of all molecules was performed using the Autodock 4.2 program.
  
  
  RESULTS
  Inference of this interaction study is that D-pinitol, which is the herbal extract of Glycine max, shows a very reliable docking pattern as compared with the synthetic ligand tolazamide. Although the binding energy of a synthetic ligand is lower compared to that of the natural ones, the binding energy of synthetic and natural ligands are at an approximate level. The lower the binding energy, the better the ligand molecular interaction.
  
  
  CONCLUSIONS
  Our findings suggest that D-pinitol, the natural, safe ligand, can be used in the treatment of diabetic retinopathy with few or no side effects after estimating and calculating proper doses using in vitro approaches.
authors.affiliation: From the *Amity Institute of Biotechnology, Amity University Uttar Pradesh; †Department of Ophthalmology, King George's Medical University; and ‡In-vitro Toxicology, Indian Institute of Toxicology Research, Lucknow, Uttar Pradesh, India.
authors.forename: Prachi
authors.initials: P
authors.lastname: Srivastava
authors.forename: Anshul
authors.initials: A
authors.lastname: Tiwari
authors.forename: Ashish Chnadra
authors.initials: AC
authors.lastname: Trivedi
authors.forename: Vikash
authors.initials: V
authors.lastname: Thakur
authors.forename: A B
authors.initials: AB
authors.lastname: Pant
authors.forename: Sandeep
authors.initials: S
authors.lastname: Saxena