title: Analysis of binding residues between scorpion neurotoxins and D2 dopamine receptor: a computational docking study.
abstract: We report the results on the computation of binding affinity, electrostatic free energies, contact free energies, secondary structures, stabilization centers and stabilizing residues of binding residues during the molecular docking of selected scorpion neurotoxins with D2 dopamine receptor. All the scorpion neurotoxins showed a good and satisfactory docking with the D2 receptor molecule except one neurotoxin 2SN3. We computed multiple alignment studies, solvent accessibility calculations, secondary structure analysis, stabilization centers and stabilizing residues before and after the docking process. Overall, we emphasize that the results obtained in this work will be very helpful in further enhancement of understanding the research on modeling and drug design with respect to the D2 dopamine receptor.
authors.affiliation: Bioinformatics Division, School of Biotechnology, Chemical and Biomedical Engineering, Vellore Institute of Technology University, Vellore 632014, Tamil Nadu, India.
authors.forename: C
authors.initials: C
authors.lastname: Sudandiradoss
authors.forename: C
authors.initials: C
authors.lastname: George Priya Doss
authors.forename: R
authors.initials: R
authors.lastname: Rajasekaran
authors.forename: Rituraj
authors.initials: R
authors.lastname: Purohit
authors.forename: K
authors.initials: K
authors.lastname: Ramanathan
authors.forename: Rao
authors.initials: R
authors.lastname: Sethumadhavan
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D001665:Binding Sites; D019295:Computational Biology; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009498:Neurotoxins / Q000737:chemistry / Q000378:metabolism*; D017448:Receptors, Dopamine D2 / Q000737:chemistry / Q000378:metabolism*; D012604:Scorpion Venoms / Q000737:chemistry*; D017386:Sequence Homology, Amino Acid
chemical_list: D009498:Neurotoxins; D017448:Receptors, Dopamine D2; D012604:Scorpion Venoms