Журнал компьютерных наук и системной биологии

Designing and Binding Mode Prediction of Juvenile Hormone Analogues as Potential Inhibitor for Galleria mellonella

Abstract

Pamita Awasthi and Priyanka Sharma

Virtual screening of chemical databases has become an integral part of ligand design. Docking is one of the most important methods in computer assisted screening. If a three dimensional structure of target receptor is available, along with information regarding nature of the ligand-binding site, ligand-binding mode; the interactions between the ligand and receptor can be studied extensively, in order to design and develop target specific new compounds in a short time period. Juvenile Hormone Analogues, sesqui-terpenoid series of compound act as an insect growth regulator, and presently in use as a potential environment friendly pesticide. Juvenile hormone is the molting hormone responsible for each molt, and involved in a wide range of physiological processes in both developing and mature insect. Designing of various juvenile hormone analogues are new and emerging area to counter the insect problem. In this paper, we report protein-ligand interactions using a standard protocol of docking. We perform screening of synthesized (A-B) and proposed (C-D) series of Juvenile Hormone Analogues with hemolymph binding proteins of Galleria mellonella. Further binding energy profile of all the series have been compared with the phenoxy derivatives of juvenile hormone mimics, as well as natural JH III, in order to design targeted JHAs with improved biological activities. Our proposed series of juvenile hormone analogues exhibit better energy profile over in use phenoxy derivatives.