Pinoresinol as a Potential c-Myc Complex Modulator: An In Silico Study

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AudienciaPúblico en generales_ES
CoberturaMéxicoes_ES
Fecha de ingreso2026-10-05T16:33:52Z
Fecha de publicación2026-01-01
ResumenThe c-Myc oncoprotein is a central regulator of oncogenic transcriptional programs that remains challenging to inhibit directly, necessitating strategies that target c-Myc–associated protein complexes rather than the protein alone. This study conducted an in silico evaluation of the natural biphenolic lignan pinoresinol as a potential modulator of the c-Myc–TBP–TAF1 (TATA-binding protein (TBP)- Multiple direct interactions of TBP with the MYC oncoprotein) transcriptional complex (PDB ID: 6E16). Prior to molecular docking, the protein structure was subjected to energy minimization using the AMBER ff14SB force field to optimize conformational stability and structural reliability; ligand preparation and docking were performed with standard, widely used tools (e.g., AutoDock Vina v1.1.2; visualization and interface analyses in UCSF Chimera/ChimeraX and SeamDock). Molecular docking and binding-interface analyses identified reproducible interactions within defined pockets P<sub>0</sub>, P<sub>1</sub>, and P<sub>2</sub>, with pocket P<sub>0</sub> exhibiting the highest Drug Score of 0.82. Binding affinities ranged from −5.0 to −7.1 kcal/mol, which are consistent with moderate docking scores typical for small natural ligands. Across multiple ligand poses, LYS327, LYS310, and ASP209 emerged as consistent interaction hotspots, with LYS327 showing the most frequent contacts. Furthermore, in silico ADMET analysis predicted a high probability of cytotoxic inactivity (0.98), suggesting a favorable safety profile compared to traditional agents like vincristine. These results support a protein–protein interface-oriented approach and position pinoresinol as a promising lead scaffold for disrupting c-Myc–associated transcriptional regulation.es_ES
Doihttps://doi.org/10.3390/cimb48080833es_ES
URIhttps://riuat.uat.edu.mx/handle/123456789/5606
Idiomaenes_ES
EditorialMultidisciplinary Digital Publishing Institute (MDPI)es_ES
RelaciónCurrent Issues in Molecular Biologyes_ES
URL relacionadohttps://doi.org/10.3390/cimb48080833es_ES
DerechosAcceso abierto (Metadatos de producción científica)es_ES
Licenciahttp://purl.org/coar/access_right/c_abf2es_ES
FuenteCurrent Issues in Molecular Biology
Palabra claveAMBER analysises_ES
Palabra clavec-Myc oncoproteines_ES
Palabra clavemolecular dockinges_ES
Palabra clavepinoresinoles_ES
TítuloPinoresinol as a Potential c-Myc Complex Modulator: An In Silico Studyes_ES
TipoArtículoes_ES
ArbitradoHa sido Arbitradoes_ES
AutorVillanueva-Castillo, Arnulfo
AutorMancilla-Simbro, Claudia
AutorVilla-Diaz, Fernando
AutorRamírez-Mata, Alberto
AutorPastelín-Rojas, Cesar F.
AutorMoreno-Mejía, Ruby S.
AutorLucio-Castillo, Hermilo
AutorCastro-Bautista, Briseida L.
AutorCastillo-Sosa, Carlos G.
AutorMatamoros-González, Fátima
AutorCruz-Espinosa, Alexis
AutorAbascal-Grajales, Angélica
AutorOlea-Amezcua, Mónica A.
AutorCastillo, Evili Báez
AutorHernández-Aragón, Laura G.
AutorNoriega, Alejandra Escobar
AutorReyes Carmona, Sandra R.
AutorQuintana, Fernando Utrera
AutorLobato Huerta, Sagrario
AutorVillanueva-Castillo, Arnulfoes_ES
AutorMancilla-Simbro, Claudiaes_ES
AutorVilla-Diaz, Fernandoes_ES
AutorRamírez-Mata, Albertoes_ES
AutorPastelín-Rojas, Cesar F.es_ES
AutorMoreno-Mejía, Ruby S.es_ES
AutorLucio-Castillo, Hermiloes_ES
AutorCastro-Bautista, Briseida L.es_ES
AutorCastillo-Sosa, Carlos G.es_ES
AutorMatamoros-González, Fátimaes_ES
AutorCruz-Espinosa, Alexises_ES
AutorAbascal-Grajales, Angélicaes_ES
AutorOlea-Amezcua, Mónica A.es_ES
AutorCastillo, Evili Báezes_ES
AutorHernández-Aragón, Laura G.es_ES
AutorNoriega, Alejandra Escobares_ES
AutorReyes Carmona, Sandra R.es_ES
AutorQuintana, Fernando Utreraes_ES
AutorLobato Huerta, Sagrarioes_ES
InstituciónUniversidad Autónoma de Tamaulipas
InstituciónUniversidad Autónoma de Tamaulipases_ES
Número8es_ES
URL relacionadahttps://doi.org/10.3390/cimb48080833
Tipo de artículoIndexado
Tipo de artículoIndexadoes_ES
Volumen48es_ES

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