In silico approach of azadirachtin binding with actins

Insect Biochemistry and Molecular Biology
R Pravin KumarRamaswamy S Annadurai

Abstract

In silico docking analysis reported here suggests that insect cellular cytoskeletal beta-actin could be the target of Azadirachtin A (Aza-the principle bioactive compound of neem seeds). The best docking energy of -40.09 kcal/mol at 8.73 A RMSD and predicted hydrogen bond between Arg210 and carboxymethyl group of Aza accompanied with seven hydrophobic interactions in the proposed binding site strongly support this hypothesis. This is of specific interest due to the non-affinity of Aza to mammalian beta-actins under the same set of conditions, although beta-actins across the species are highly conserved. Our results show that few scattered amino acid changes have caused significant steric hindrance in the binding pocket for mammalian beta-actin, causing a reverse orientation of Aza. These results suggest a model to support the recently observed biological effects caused by Aza in Drosophila cytoskeletal elements and explain why Aza is highly specific to insects than mammals.

References

Mar 25, 1981·Journal of Molecular Biology·T F Smith, M S Waterman
Oct 6, 2001·Science·D Baker, A Sali
May 23, 2007·Insect Biochemistry and Molecular Biology·Aritakula AnuradhaL S Shashidhara

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Citations

Sep 8, 2011·Chemical Reviews·Qin-Gang Tan, Xiao-Dong Luo
Nov 30, 2015·Journal of Molecular Graphics & Modelling·R Pravin KumarNaveen Kulkarni
May 23, 2007·Insect Biochemistry and Molecular Biology·Aritakula AnuradhaL S Shashidhara
Apr 8, 2015·The International Journal of Biochemistry & Cell Biology·Zheng WangGuohua Zhong
Jun 15, 2015·Pesticide Biochemistry and Physiology·Huan LiuBing Ling
Nov 9, 2014·In Vitro Cellular & Developmental Biology. Animal·Muhammad Rizwan-Ul-Haq, Ahmed Mohammed Aljabr

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