Biocomputational Investigations of Structural and Functional Properties of Cry Proteins for ‎Malaria Biocontrol

Nowadays, climate changes and wide usage of chemical insecticides cause the emergence of Anopheles mosquito resistant species and environmental hazards. Therefore, biocontrol as an alternative approach provides the vivid outlook for combating these risks. Hereupon, the special attention is paid to insecticides bacteria especially Bacillus thuringiensis and protein derived from it as Cry toxins. However, scrutinizing the structural and functional characteristics of these toxins have not been much attended, so it is aimed in this study by in silico investigations. For this purpose Cry4, Cry11, Cry19, Cry24 and Cry39 protein sequences were extracted from NCBIdatabase, monitoring structural and functional, physicochemical, topological features, prediction of secondary and three-dimensional modelling were carried out with programs like Interproscan, Protparam, TMHMM, Psipred and modeller9.15. Finally, their binding affinity with relevant receptors was assessed by PatchDock molecular docking program. The results indicate various features of physicochemical, non-secretory and toxin accumulation. Functional monitoring has traced domains with similar functions of other Cry toxin family members. Secondary structure prediction shows the existence of helixes and sheets in similar distribution pattern with each other. In addition, the design and quality evaluation of 3D structure of all toxins were obtained in desirable level. The binding affinity assessment represents stronger binding of Cry11 and Cry24 to most of the receptors.
Discussion and In general, the results of this study, in addition to provision functional data related to Cry toxin, provide optimum practical model of capable toxins production based on multimodal protein design for biocontrol of Malaria mosquitos.