Molecular dynamics and free energy calculations of clozapine bound to D2 and H1 receptors reveal a cardiometabolic mitigated derivative.

Castañeda-Leautaud, Alma C; Vidal-Limon, Abraham; Aguila, Sergio A

Castañeda-Leautaud, Alma C; Vidal-Limon, Abraham; Aguila, Sergio A.

Affiliation

Castañeda-Leautaud AC; Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Ensenada, Baja California, Mexico.
Vidal-Limon A; Nanosciences, Center for Scientific Research and Higher Education of Ensenada, Ensenada, B.C., Mexico.
Aguila SA; Instituto de Ecología A.C. (INECOL). Red de Estudios Moleculares Avanzados, Xalapa, Veracruz, México.

J Biomol Struct Dyn ; 41(19): 9313-9325, 2023 11.

Article in En | MEDLINE | ID: mdl-36416566

Subject(s)

Antipsychotic Agents; Cardiovascular Diseases; Clozapine; Humans; Clozapine/adverse effects; Clozapine/metabolism; Receptors, Histamine H1; Molecular Dynamics Simulation; Antipsychotic Agents/pharmacology; Cardiovascular Diseases/drug therapy

Key words

Clozapine; FEP; GPCRs; antipsychotics; cardiometabolic side effects; drug design; molecular dynamics

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Antipsychotic Agents / Cardiovascular Diseases / Clozapine Limits: Humans Language: En Journal: J Biomol Struct Dyn Year: 2023 Document type: Article

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