title: Flavonoid from Carica papaya inhibits NS2B-NS3 protease and prevents Dengue 2 viral assembly.
abstract: Dengue virus belongs to the virus family Flaviviridae. Dengue hemorrhagic disease caused by dengue virus is a public health problem worldwide. The viral non structural 2B and 3 (NS2B-NS3) protease complex is crucial for virus replication and hence, it is considered to be a good anti-viral target. Leaf extracts from Carica papaya is generally prescribed for patients with dengue fever, but there are no scientific evidences for its anti-dengue activity; hence we intended to investigate the anti-viral activity of compounds present in the leaves of Carica papaya against dengue 2 virus (DENV-2). We analysed the anti-dengue activities of the extracts from Carica papaya by using bioinformatics tools. Interestingly, we find the flavonoid quercetin with highest binding energy against NS2B-NS3 protease which is evident by the formation of six hydrogen bonds with the amino acid residues at the binding site of the receptor. Our results suggest that the flavonoids from Carica papaya have significant anti-dengue activities.
  
  
  BACKGROUND
  ADME - Absorption, distribution, metabolism and excretion, BBB - Blood brain barrier, CYP - Cytochrome P450, DENV - - Dengue virus, DHF - Dengue hemorrhagic fever, DSS - Dengue shock syndrome, GCMS - - Gas chromatography- Mass spectrometry, MOLCAD - Molecular Computer Aided Design, NS - Non structural, PDB - Protein data bank, PMF - Potential Mean Force.
authors.affiliation: Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore - 632014, Tamil Nadu, India.
authors.forename: Padmanaban
authors.initials: P
authors.lastname: Senthilvel
authors.forename: Pandian
authors.initials: P
authors.lastname: Lavanya
authors.forename: Kalavathi Murugan
authors.initials: KM
authors.lastname: Kumar
authors.forename: Rayapadi
authors.initials: R
authors.lastname: Swetha
authors.forename: Parimelzaghan
authors.initials: P
authors.lastname: Anitha
authors.forename: Susmita
authors.initials: S
authors.lastname: Bag
authors.forename: Sundaramoorthy
authors.initials: S
authors.lastname: Sarveswari
authors.forename: Vijayaparthasarathi
authors.initials: V
authors.lastname: Vijayakumar
authors.forename: Sudha
authors.initials: S
authors.lastname: Ramaiah
authors.forename: Anand
authors.initials: A
authors.lastname: Anbarasu
keywords: ADMET; Carica papaya; Dengue virus; NS2B-NS3 protease; Quercetin