Structural Elucidation of Ivermectin Binding to α7nAChR and the Induced Channel Desensitization.

"7-ivm structures deposited to pdb (pdbid: 8f4v ) is presented in supporting information figure s8 .; 7nachr tmd + icd in complex with ivm have been deposited in the protein data bank with the accession code 8f4v .; the chemical shift values have been deposited in the biological magnetic resonance data bank (bmrb) accession number 31058 [https://dx doi org/10 13018/bmr31058]. md simulation trajectories were deposited into zenodo (https://zenodo org/record/7415043). data availability statement the atomic coordinates and structural restraints for 15 structures of the ? 7nachr tmd + icd in complex with ivm have been deposited in the protein data bank with the accession code 8f4v"

"The authors declare no competing financial interest."

"The authors thank Ms. Alysia Mandato, Dr. Matthew J. Lawless, and Dr. Sunil Saxena for their input on ESR data. The structural calculations were performed using computational resources provided by the Open Science Grid, which is supported by the National Science Foundation award 1148698 and the U.S. Department of Energy’s Office of Science. MD simulations were performed using the computing facilities of Karolina Supercomputer through Euro-HPC (Grant no. EHPC-REG-2021R0074) and Swedish National Infrastructure for Computing (SNIC). The reported research was supported by Vetenskapsrådet (VR) grant 2019-02433 (to E.L.) and the National Institute on Drug Abuse (NIDA) of the US National Institutes of Health (NIH) under grant award number R01DA046939 (to P.T.). The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institute on Drug Abuse or the National Institutes of Health."