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Natl. Acad. Sci. U.S.A."],"published-print":{"date-parts":[[2023,11,21]]},"abstract":"\n Transmembrane Ca\n v<\/jats:sub>\n 2.2 (N-type) voltage-gated calcium channels are genetically and pharmacologically validated, clinically relevant pain targets. Clinical block of Ca\n v<\/jats:sub>\n 2.2 (e.g., with Prialt\/Ziconotide) or indirect modulation [e.g., with gabapentinoids such as Gabapentin (GBP)] mitigates chronic pain but is encumbered by side effects and abuse liability. The cytosolic auxiliary subunit collapsin response mediator protein 2 (CRMP2) targets Ca\n v<\/jats:sub>\n 2.2 to the sensory neuron membrane and regulates their function via an intrinsically disordered motif. A CRMP2-derived peptide (CBD3) uncouples the Ca\n v<\/jats:sub>\n 2.2\u2013CRMP2 interaction to inhibit calcium influx, transmitter release, and pain. We developed and applied a molecular dynamics approach to identify the\n \n A\n 1<\/jats:sub>\n R\n 2<\/jats:sub>\n <\/jats:italic>\n dipeptide in CBD3 as the anchoring Ca\n v<\/jats:sub>\n 2.2 motif and designed pharmacophore models to screen 27 million compounds on the open-access server ZincPharmer. Of 200 curated hits, 77 compounds were assessed using depolarization\u2010evoked calcium influx in rat dorsal root ganglion neurons. Nine small molecules were tested electrophysiologically, while one (CBD3063) was also evaluated biochemically and behaviorally. CBD3063 uncoupled Ca\n v<\/jats:sub>\n 2.2 from CRMP2, reduced membrane Ca\n v<\/jats:sub>\n 2.2 expression and Ca\n 2+<\/jats:sup>\n currents, decreased neurotransmission, reduced fiber photometry-based calcium responses in response to mechanical stimulation, and reversed neuropathic and inflammatory pain across sexes in two different species without changes in sensory, sedative, depressive, and cognitive behaviors. CBD3063 is a selective, first-in-class, CRMP2-based peptidomimetic small molecule, which allosterically regulates Ca\n v<\/jats:sub>\n 2.2 to achieve analgesia and pain relief without negative side effect profiles. In summary, CBD3063 could potentially be a more effective alternative to GBP for pain relief.\n <\/jats:p>","DOI":"10.1073\/pnas.2305215120","type":"journal-article","created":{"date-parts":[[2023,11,16]],"date-time":"2023-11-16T13:40:59Z","timestamp":1700142059000},"update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":36,"title":["A peptidomimetic modulator of the Ca\n V<\/sub>\n 2.2 N-type calcium channel for chronic pain"],"prefix":"10.1073","volume":"120","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1867-5041","authenticated-orcid":false,"given":"Kimberly","family":"Gomez","sequence":"first","affiliation":[{"name":"Department of Molecular Pathobiology, College of Dentistry, New York University, New York, NY 10010"},{"name":"New York University Pain Research Center, New York, NY 10010"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ulises","family":"Santiago","sequence":"additional","affiliation":[{"name":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA 15261"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tyler S.","family":"Nelson","sequence":"additional","affiliation":[{"name":"Department of Molecular Pathobiology, College of Dentistry, New York University, New York, NY 10010"},{"name":"New York University Pain Research Center, New York, NY 10010"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Heather N.","family":"Allen","sequence":"additional","affiliation":[{"name":"Department of Molecular Pathobiology, College of Dentistry, New York University, New York, NY 10010"},{"name":"New York University Pain Research Center, New York, NY 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