title: Molecular docking and simulation studies of 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 against VP26 and VP28 proteins of white spot syndrome virus.
abstract: White spot syndrome virus (WSSV), an aquatic virus infecting shrimps and other crustaceans, is widely distributed in Asian subcontinents including India. The infection has led to a serious economic loss in shrimp farming. The WSSV genome is approximately 300 kb and codes for several proteins mediating the infection. The envelope proteins VP26 and VP28 play a major role in infection process and also in the interaction with the host cells. A comprehensive study on the viral proteins leading to the development of safe and potent antiviral therapeutic is of adverse need. The novel synthesized compound 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 is proved to have potent antiviral activity against WSSV. The compound antiviral activity is validated in freshwater crabs (Paratelphusa hydrodomous). An in silico molecular docking and simulation analysis of the envelope proteins VP26 and VP28 with the ligand 3-(1-chloropiperidin-4-yl)-6-fluoro benzisoxazole 2 are carried out. The docking analysis reveals that the polar amino acids in the pore region of the envelope proteins were involved in the ligand binding. The influence of the ligand binding on the proteins is validated by the molecular dynamics and simulation study. These in silico approaches together demonstrate the ligand's efficiency in preventing the trimers from exhibiting their physiological function.
authors: Bioinformatics Division, School of Biosciences and Technology, VIT University, Vellore, Tamilnadu, India.
authors: S
authors: S
authors: Sudharsana
authors: Organic Chemistry Division, Department of Chemistry, VIT University, Vellore, Tamilnadu, India.
authors: C B
authors: CB
authors: Rajashekar Reddy
authors: Aquaculture Biotechnology Laboratory, School of Biosciences and Technology, VIT University, Vellore, Tamilnadu, India.
authors: S
authors: S
authors: Dinesh
authors: Organic Chemistry Division, Department of Chemistry, VIT University, Vellore, Tamilnadu, India.
authors: S
authors: S
authors: Rajasekhara Reddy
authors: Bioinformatics Division, School of Biosciences and Technology, VIT University, Vellore, Tamilnadu, India.
authors: A
authors: A
authors: Mohanapriya
authors: Faculty of Agriculture, University of Miyazaki, Miyazaki, Japan.
authors: T
authors: T
authors: Itami
authors: Aquaculture Biotechnology Laboratory, School of Biosciences and Technology, VIT University, Vellore, Tamilnadu, India.
authors: R
authors: R
authors: Sudhakaran
mesh_terms: D000998:Antiviral Agents / Q000494:pharmacology*; D007555:Isoxazoles / Q000494:pharmacology*; D008024:Ligands; D062105:Molecular Docking Simulation; D014759:Viral Envelope Proteins / Q000235:genetics* / Q000378:metabolism; D046848:White spot syndrome virus 1 / Q000187:drug effects* / Q000235:genetics
chemical_list: D000998:Antiviral Agents; D007555:Isoxazoles; D008024:Ligands; C548473:VP28 protein, white spot syndrome virus; D014759:Viral Envelope Proteins
keywords: antiviral; envelope proteins; ligand; molecular docking; simulation; white spot syndrome virus