title: Pharmacophore modeling, in silico screening, molecular docking and molecular dynamics approaches for potential alpha-delta bungarotoxin-4 inhibitors discovery.
abstract: BACKGROUND
  The alpha-delta bungartoxin-4 (α-δ-Bgt-4) is a potent neurotoxin produced by highly venomous snake species, Bungarus caeruleus, mainly targeting neuronal acetylcholine receptors (nAchRs) and producing adverse biological malfunctions leading to respiratory paralysis and mortality.
  
  
  OBJECTIVE
  In this study, we predicted the three-dimensional structure of α-δ-Bgt-4 using homology modeling and investigated the conformational changes and the key residues responsible for nAchRs inhibiting activity.
  
  
  METHODS
  From the selected plants, which are traditionally used for snake bites, the active compounds are taken and performed molecular interaction studies and also used for modern techniques like pharmacophore modeling and mapping and absorption, distribution, metabolism, elimination and toxicity analysis which may increase the possibility of success.
  
  
  RESULTS
  Moreover, 100's of drug-like compounds were retrieved and analyzed through computational virtual screening and allowed for pharmacokinetic profiling, molecular docking and dynamics simulation.
  
  
  CONCLUSIONS
  Finally the top five drug-like compounds having competing level of inhibition toward α-δ-Bgt-4 toxin were suggested based on their interaction with α-δ-Bgt-4 toxin.
authors.affiliation: Department of Bioinformatics, Sathyabama University, Chennai, Tamil Nadu, India.
authors.forename: R Barani
authors.initials: RB
authors.lastname: Kumar
authors.affiliation: Department of Bioinformatics, Sathyabama University, Chennai, Tamil Nadu, India.
authors.forename: M Xavier
authors.initials: MX
authors.lastname: Suresh
authors.affiliation: Department of Bioinformatics, Sathyabama University, Chennai, Tamil Nadu, India.
authors.forename: B Shanmuga
authors.initials: BS
authors.lastname: Priya
keywords: Acetylcholine receptor; bungarotoxin; molecular docking; molecular dynamics; pharmacophore; venom