Current Bioinformatics

Yi-Ping Phoebe Chen
Department of Computer Science and Information Technology
La Trobe University
Melbourne
Australia

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Molecular Docking and Enzymatic Analysis of Annonin-I, Against the Dusky Cotton Bug Oxycarenus laetus Kirby

Author(s): S.K.M. Habeeb, K.P. Sanjayan.

Graphical Abstract:


Abstract:

Annonaceous acetogenins (Annonin-I, IV, VI, VIII &XVI) were tested for their insecticidal property against the dusky cotton bug Oxycarenus laetus Kirby. Bioinformatics approach using PASS indicated Annonin-I to have the highest phosphatase inhibition and toxic activity. The structure of the target (ND1) was modeled using the Robetta server. The Molecular docking of the ligands to the active site of ND1 was carried out using Glide module of Schrodinger and the QikProp program was used to obtain the ADME properties of the analogues. The results indicated that Annonin-I inhibited the enzymes NADH and cytochrome oxidase; which were further validated by in-vitro studies using the lygaeid pest Oxycarenus laetus.

Keywords: Annonin-I, cytochrome C oxidase, molecular docking, NADH dehydrogenase, Oxycarenus laetus.

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Article Details

VOLUME: 10
ISSUE: 1
Year: 2015
Page: [91 - 96]
Pages: 6
DOI: 10.2174/1574893609666140815204522