3D-QSAR based optimization of insect neuropeptide allatostatin analogs.

•Receptor-based 3D-QSAR model is accurate and reliable for designing new analogs.•Phe3, Gly2 and N-terminus in the allatostatin structure are key parts of a design.•Potent analogs have a hydrogen bond reaction with Tyr253 of homology Dippu-AstR.•Uniform electron cloud density on the benzene of Phe3 is beneficial for activity.•Analog A6 have a potent inhibitory activity on JH biosynthesis in nanomolar level.