Title:Molecular Docking and Enzymatic Analysis of Annonin-I, Against the Dusky Cotton Bug Oxycarenus laetus Kirby
VOLUME: 10 ISSUE: 1
Author(s):S.K.M. Habeeb and K.P. Sanjayan
Affiliation:Department of Bioinformatics, School of Bioengineering, SRM University, Chennai, India.
Keywords:Annonin-I, cytochrome C oxidase, molecular docking, NADH dehydrogenase, Oxycarenus laetus.
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.
