title: Molecular dynamics and protein interaction studies of lipopeptide (Iturin A) on α- amylase of Spodoptera litura.
abstract: The small mottled willow moth (Spodoptera litura) is one of the best-known agricultural pest insects. To understand the insecticidal activity, we have selected iturin A compound produced by Bacillus amyloliquefaciens RHNK22 which showed the strongest and most common inhibitory effect on the Spodoptera litura protein. In this work we have identified the action of iturin A on α- amylase is a major digestive enzyme of Spodoptera litura using docking studies. A 3D model of α- amylase from Spodoptera litura was generated using 2HPH as a template with the help of Modeller7v7. With the aid of the molecular mechanics and molecular dynamics methods, the final model is obtained and is further checked by Procheck and Verify 3D graph programs, which showed that the final refined model is reliable. With this model, a adjustable docking study was performed with iturin A using GOLD software. The results indicated that ARG 18, THR15, LEU42 in α- amylase are important determinant residues in binding as they have strong hydrogen bonding interactions with iturin A. These hydrogen binding interactions play an important role for the stability of the complex.
authors.affiliation: Dept. of Microbiology, University College of Science, Osmania University, Hyderabad, India.
authors.forename: P Narendra
authors.initials: PN
authors.lastname: Kumar
authors.affiliation: Dept. of Microbiology, University College of Science, Osmania University, Hyderabad, India.
authors.forename: T H
authors.initials: TH
authors.lastname: Swapna
authors.affiliation: Dept. of Microbiology, University College of Science, Osmania University, Hyderabad, India.
authors.forename: Mohamed Yahya
authors.initials: MY
authors.lastname: Khan
authors.affiliation: Dept. of Biotechnology, JNTUA, Anantapur, Andhra Pradesh, India.
authors.forename: Jayasimha Rayalu
authors.initials: JR
authors.lastname: Daddam
authors.affiliation: Dept. of Microbiology, University College of Science, Osmania University, Hyderabad, India. Electronic address: drhami2009@gmail.com.
authors.forename: Bee
authors.initials: B
authors.lastname: Hameeda
mesh_terms: D000818:Animals; D001665:Binding Sites; D006860:Hydrogen Bonding; D007306:Insecticides / Q000737:chemistry* / Q000378:metabolism; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D010456:Peptides, Cyclic / Q000378:metabolism*; D011485:Protein Binding; D018411:Spodoptera / Q000737:chemistry / Q000378:metabolism*; D000516:alpha-Amylases / Q000378:metabolism*
chemical_list: D007306:Insecticides; D010456:Peptides, Cyclic; C013579:iturin A; D000516:alpha-Amylases
keywords: Docking studies; Insecticidal activity; Iturin A; Modeller7v7; Molecular Dynamics; α- amylase