In silico Modeling of the Interaction of NBD Steroids with Insect Steroidbinding Protein SPC-2.

Abstract

Abstract: Two fluorescent sterol-like molecules have been synthesized, namely, a derivative of 7- nitrobenzofurazan (NBD) with 17-(methylamino)-androst-5-en-3beta-ol (DAM-NBD) and NBD-piperazine conjugate with cholesteryl chloroformate (NBD-pip-CCF). In silico docking and plasma membrane simulations have shown ability of the compounds to penetrate the lipid bilayer, as well as to bind affinely of the yellow fever mosquito SCP-2 protein structure (code PDB: 3BDQ; binding energy about -11.9 kcal/mol). Also docking with AlphaFOLD-predicted insect Neverlend protein structure demonstrated DAM-NBD binding with a similar affinity. The theoretical results indicate perspectives of the fluorescent steroid usage to study insect protein-sterol interactions.