{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T02:41:46Z","timestamp":1790044906873,"version":"4.0.1"},"reference-count":48,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2022,1,9]],"date-time":"2022-01-09T00:00:00Z","timestamp":1641686400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The cannabinoid receptors (CB1\/CB2) and the T-type calcium channels are involved in disorders associated with both physiological pain and depressive behaviors. Valuable pharmacological species carbazole derivatives such as the NMP-4, NMP-7, and NMP-181 (Neuro Molecular Production) regulate both biological entities. In this work, DFT calculations were performed to characterize theoretically their structural and chemical reactivity properties using the BP86\/cc-pVTZ level of theory. The molecular orbital contributions and the chemical reactivity analysis reveal that a major participation of the carbazole group is in the donor-acceptor interactions of the NMP compounds. The DFT analysis on the NMP compounds provides insights into the relevant functional groups involved during the ligand-receptor interactions. Molecular docking analysis is used to reveal possible sites of interaction of the NMP compounds with the Cav3.2 calcium channel. The interaction energy values and reported experimental evidence indicate that the site denominated as \u201cPore-blocking\u201d, which is formed mainly by hydrophobic residues and the T586 residue, is a probable binding site for the NMP compounds.<\/jats:p>","DOI":"10.3390\/molecules27020414","type":"journal-article","created":{"date-parts":[[2022,1,9]],"date-time":"2022-01-09T23:06:15Z","timestamp":1641769575000},"page":"414","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Theoretical Study of the Structural Stability, Chemical Reactivity, and Protein Interaction for NMP Compounds as Modulators of the Endocannabinoid System"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2759-2643","authenticated-orcid":false,"given":"Maricruz","family":"Rangel-Galv\u00e1n","sequence":"first","affiliation":[{"name":"Centro de Investigaci\u00f3n, Laboratorio de Qu\u00edmica Te\u00f3rica, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1716-7707","authenticated-orcid":false,"given":"Mar\u00eda Eugenia","family":"Castro","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica, Instituto de Ciencias, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Complejo de Ciencias, ICUAP, Edif. IC8, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9893-5992","authenticated-orcid":false,"given":"Jose Manuel","family":"Perez-Aguilar","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n, Laboratorio de Qu\u00edmica Te\u00f3rica, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Norma A.","family":"Caballero","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias Biol\u00f3gicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. BIO1, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alejandro","family":"Rangel-Huerta","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias de la Computaci\u00f3n, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. CCO2, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5796-0649","authenticated-orcid":false,"given":"Francisco J.","family":"Melendez","sequence":"additional","affiliation":[{"name":"Centro de Investigaci\u00f3n, Laboratorio de Qu\u00edmica Te\u00f3rica, Departamento de Fisicoqu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Edif. FCQ10, 22 Sur y San Claudio, Ciudad Universitaria, Col. San Manuel, Puebla C.P. 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1038\/s41401-019-0210-3","article-title":"Cannabis, cannabinoid receptors, and endocannabinoid system: Yesterday, today, and tomorrow","volume":"40","author":"Wu","year":"2019","journal-title":"Acta Pharmacol. 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