In silico screening of the juvabione category of juvenile hormone analogues with juvenile hormone binding protein of Galleria mellonella – a docking study

Abstract

Juvabione, dehydrojuvabione and their aromatic analogues act as juvenile hormone mimics against diverse strains of insect species. Large numbers of modified juvenoids containing the juvabione skeleton, with various structural variations, are synthesized. Some of these compounds exhibit a very high degree of juvenile hormone activity and are presently in use. In this paper we report a comparative molecular docking study of synthesized juvabione, natural juvenile hormone III and synthetic insect growth regulators (fenoxycarb, S-21149, Compound 1, pyriproxyfen) with the juvenile hormone binding protein of Galleria mellonella. The study clearly indicates a higher binding affinity of nitro-substituted juvabione over natural juvenile hormone III and synthetic insect growth regulators such as fenoxycarb and S-21149.

Keywords:

• juvenile hormone analogues
• juvenile hormones
• juvenile hormone binding proteins
• insect growth regulators
• receptor–ligand interaction
• docking

Acknowledgment

The research work reported in this manuscript is supported by research grant number SR/FT/CS-078/2009 under SERC-DST (Fast Tract Project) Ministry of Science and Technology, Govt. of India. The authors are grateful for the insightful comments of the reviewers which have greatly improved the presentation of the manuscript.