Evaluation of structural and thermodynamic insight of ERß with DPN and derivatives through MMGBSA/MMPBSA methods.

Bello, Martiniano

Bello, Martiniano.

Affiliation

Bello M; Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotecnológica, Escuela Superior de Medicina, Instituto Politécnico Nacional, Ciudad de México 11340, México. Electronic address: bellomartini@gmail.com.

Steroids ; 201: 109334, 2024 Jan.

Article in En | MEDLINE | ID: mdl-37949336

Subject(s)

Estrogen Receptor beta; Receptors, Estrogen; Estrogen Receptor beta/metabolism; Receptors, Estrogen/metabolism; Estrogen Receptor alpha/metabolism; Ligands; Molecular Conformation; Thermodynamics; Nitriles/chemistry; Estradiol

Key words

Binding free energy; DPN; Estrogen receptors; MD simulations; MMGBSA

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Receptors, Estrogen / Estrogen Receptor beta Language: En Journal: Steroids Year: 2024 Type: Article

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