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

S.K.M. Habeeb; K.P. Sanjayan

doi:10.2174/1574893609666140815204522

ISSN: 1574-8936
E-ISSN: 2212-392X

Molecular Docking and Enzymatic Analysis of Annonin-I, Against the Dusky Cotton Bug Oxycarenus laetus Kirby
By S.K.M. Habeeb and K.P. Sanjayan
Source: Current Bioinformatics, Volume 10, Issue 1, Feb 2015, p. 91 - 96
DOI: https://doi.org/10.2174/1574893609666140815204522
- Available online: 01 Feb 2015

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.

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2015-02-01

2025-09-01

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Article Type: Research Article

Keyword(s): Annonin-I; cytochrome C oxidase; molecular docking; NADH dehydrogenase; Oxycarenus laetus

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

Abstract

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