{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T10:24:50Z","timestamp":1787048690087,"version":"build-2736575974"},"reference-count":53,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T00:00:00Z","timestamp":1786924800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Faculty of Veterinary Medicine and Zootechnics, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, and Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular","award":["CA-BUAP-274"],"award-info":[{"award-number":["CA-BUAP-274"]}]},{"award":["CA-BUAP-274"],"award-info":[{"award-number":["CA-BUAP-274"]}],"id":[{"id":"https:\/\/ror.org\/03p2z7827","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Laboratorio Nacional de Superc\u00f3mputo del Sureste de M\u00e9xico\u2013DCyTIC"},{"id":[{"id":"https:\/\/ror.org\/05gsdtf35","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Vicerrector\u00eda de Investigaci\u00f3n y Estudios de Posgrado","award":["VIEP 00435-PV\/2024"],"award-info":[{"award-number":["VIEP 00435-PV\/2024"]}]},{"name":"Vicerrector\u00eda de Investigaci\u00f3n y Estudios de Posgrado","award":["VIEP-25073"],"award-info":[{"award-number":["VIEP-25073"]}]},{"name":"HybridLab.Physiology and Molecular Biology of Excitable Cells, Instituto de Fisiolog\u00eda. Benem\u00e9rita Universidad Aut\u00f3noma de Puebla"},{"id":[{"id":"https:\/\/ror.org\/03p2z7827","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Curr. Issues Mol. Biol.","CIMB"],"abstract":"<jats:p>The c-Myc oncoprotein is a central regulator of oncogenic transcriptional programs that remains challenging to inhibit directly, necessitating strategies that target c-Myc\u2013associated 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\u2013TBP\u2013TAF1 (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 P0, P1, and P2, with pocket P0 exhibiting the highest Drug Score of 0.82. Binding affinities ranged from \u22125.0 to \u22127.1 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\u2013protein interface-oriented approach and position pinoresinol as a promising lead scaffold for disrupting c-Myc\u2013associated transcriptional regulation.<\/jats:p>","DOI":"10.3390\/cimb48080833","type":"journal-article","created":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T13:42:17Z","timestamp":1786974137000},"page":"833","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Pinoresinol as a Potential c-Myc Complex Modulator: An In Silico Study"],"prefix":"10.3390","volume":"48","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9430-1503","authenticated-orcid":false,"given":"Arnulfo","family":"Villanueva-Castillo","sequence":"first","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3976-3550","authenticated-orcid":false,"given":"Claudia","family":"Mancilla-Simbro","sequence":"additional","affiliation":[{"name":"<sup>HybridLab.<\/sup>Physiology and Molecular Biology of Excitable Cells, Instituto de Fisiolog\u00eda, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 14 sur 6301, CU San Manuel, Puebla 72570, Puebla Pue., Mexico"},{"name":"Centro de Estudios \u201cJusto Sierra\u201d, Badiraguato 80600, Sinaloa, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1118-5579","authenticated-orcid":false,"given":"Fernando","family":"Villa-Diaz","sequence":"additional","affiliation":[{"name":"Laboratorio de Simulaciones Moleculares Computacionales, Tecnol\u00f3gico Nacional de M\u00e9xico, Campus Guaymas, Carretera al Varadero Nacional, Las Playitas, Guaymas 85480, Sonora, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2119-2254","authenticated-orcid":false,"given":"Alberto","family":"Ram\u00edrez-Mata","sequence":"additional","affiliation":[{"name":"Laboratorio de la Interacci\u00f3n Bacteria-Planta, Centro de Investigaciones en Ciencias Microbiol\u00f3gicas, Instituto de Ciencias (ICUAP), Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Building 103J, Av. San Claudio S\/N, San Manuel Colony, Puebla 72570, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9501-2017","authenticated-orcid":false,"given":"Cesar F.","family":"Pastel\u00edn-Rojas","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-7888-9839","authenticated-orcid":false,"given":"Ruby S.","family":"Moreno-Mej\u00eda","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hermilo","family":"Lucio-Castillo","sequence":"additional","affiliation":[{"name":"Unidad Acad\u00e9mica Multidisciplinaria Mante, Universidad Aut\u00f3noma de Tamaulipas. Blvd. Enrique C\u00e1rdenas Gonz\u00e1lez No. 1201 Pte. Ciudad Mante, El Mante 89840, Tamaulipas, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Briseida L.","family":"Castro-Bautista","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5742-7772","authenticated-orcid":false,"given":"Carlos G.","family":"Castillo-Sosa","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"F\u00e1tima","family":"Matamoros-Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexis","family":"Cruz-Espinosa","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ang\u00e9lica","family":"Abascal-Grajales","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8649-7748","authenticated-orcid":false,"given":"M\u00f3nica A.","family":"Olea-Amezcua","sequence":"additional","affiliation":[{"name":"Facultad de Artes Pl\u00e1sticas y Audiovisuales, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, V\u00eda Atlixc\u00e1yotl No. 2499, Complejo Cultural Universitario, Reserva Territorial Atlixc\u00e1yotl Colony, Puebla 72810, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1048-3734","authenticated-orcid":false,"given":"Evili B\u00e1ez","family":"Castillo","sequence":"additional","affiliation":[{"name":"Centro de Estudios \u201cJusto Sierra\u201d, Badiraguato 80600, Sinaloa, Mexico"},{"name":"Facultad de Ingenier\u00eda, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Boulevard Valsequillo y Avenida San Claudio, s\/n, Cubo 1 Edificio ING 5, Ciudad Universitaria, San Manuel Colony, Puebla 72570, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6248-0562","authenticated-orcid":false,"given":"Laura G.","family":"Hern\u00e1ndez-Arag\u00f3n","sequence":"additional","affiliation":[{"name":"Lab de C\u00e1ncer y Comunicaci\u00f3n Intercelular, Instituto de Fisiolog\u00eda, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 14 sur 6301 CU San Manuel, Colony Los Volcanes, Puebla 72570, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2613-3453","authenticated-orcid":false,"given":"Alejandra Escobar","family":"Noriega","sequence":"additional","affiliation":[{"name":"Academia de Fisiolog\u00eda, Facultad de Medicina-, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Calle 13 Sur 2706, Centro Colony, Puebla 72410, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1015-5079","authenticated-orcid":false,"given":"Sandra R.","family":"Reyes Carmona","sequence":"additional","affiliation":[{"name":"Laboratorio de la Interacci\u00f3n Bacteria-Planta, Centro de Investigaciones en Ciencias Microbiol\u00f3gicas, Instituto de Ciencias (ICUAP), Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, Building 103J, Av. San Claudio S\/N, San Manuel Colony, Puebla 72570, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5203-0661","authenticated-orcid":false,"given":"Fernando Utrera","family":"Quintana","sequence":"additional","affiliation":[{"name":"Cuerpo Acad\u00e9mico de Enfermedades Emergentes, Bioinform\u00e1tica y Din\u00e1mica Molecular CA-BUAP-274, Facultad de Medicina Veterinaria y Zootecnia, Benem\u00e9rita Universidad Aut\u00f3noma de Puebla, 4 Sur 304 Centro Colony, Tecamachalco 75482, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8220-6819","authenticated-orcid":false,"given":"Sagrario","family":"Lobato Huerta","sequence":"additional","affiliation":[{"name":"Centro de Estudios \u201cJusto Sierra\u201d, Badiraguato 80600, Sinaloa, Mexico"},{"name":"Departamento de Investigaci\u00f3n en Salud, Servicios de Salud del Estado de Puebla, 603 North 6th Street, Centro Colony, Puebla 72000, Puebla Pue., Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1007\/s11523-025-01169-x","article-title":"MYC as a Target for Cancer Treatment: From Undruggable to Druggable?","volume":"20","author":"Duffy","year":"2025","journal-title":"Target. Oncol."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Carabet, L.A., Rennie, P.S., and Cherkasov, A. (2018). Therapeutic Inhibition of Myc in Cancer. Structural Bases and Computer-Aided Drug- Discovery Approaches. Int. J. Mol. Sci., 20.","DOI":"10.3390\/ijms20010120"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/j.tcb.2022.07.006","article-title":"MYC: A complex problem","volume":"33","author":"Das","year":"2023","journal-title":"Trends Cell Biol."},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Nirala, B.K., and Yustein, J.T. (2025). The Role of MYC in Tumor Immune Microenvironment Regulation: Insights and Future Directions. Front. Biosci., 30.","DOI":"10.31083\/FBL37304"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1038\/s41594-019-0321-z","article-title":"Multiple direct interactions of TBP with the MYC oncoprotein","volume":"26","author":"Wei","year":"2019","journal-title":"Nat. Struct. Mol. Biol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1038\/s41392-024-01907-z","article-title":"MYC and KRAS cooperation: From historical challenges to therapeutic opportunities in cancer","volume":"9","author":"Soucek","year":"2024","journal-title":"Signal Transduct. Target. Ther."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"e14232","DOI":"10.2196\/14232","article-title":"Molecular Docking Using Chimera and Autodock Vina Software for Nonbioinformaticians","volume":"1","author":"Butt","year":"2020","journal-title":"JMIR Bioinform. Biotechnol."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"e202103090","DOI":"10.1083\/jcb.202103090","article-title":"The long journey to bring a Myc inhibitor to the clinic","volume":"220","author":"Whitfield","year":"2021","journal-title":"J. Cell Biol."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"3259","DOI":"10.1021\/jacs.2c12732","article-title":"Demystifying the Druggability of the MYC Family of Oncogenes","volume":"145","author":"Karadkhelkar","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1016\/j.tim.2017.07.007","article-title":"The HPV E6\/E7 Oncogenes: Key Factors for Viral Carcinogenesis and Therapeutic Targets","volume":"26","author":"Bossler","year":"2018","journal-title":"Trends Microbiol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"189292","DOI":"10.1016\/j.bbcan.2025.189292","article-title":"Exploring the metabolic alterations in cervical cancer induced by HPV oncoproteins: From mechanisms to therapeutic targets","volume":"1880","author":"Gore","year":"2025","journal-title":"Biochim. Biophys. Acta Rev. Cancer"},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Rosendo-Chalma, P., Antonio-V\u00e9jar, V., Ortiz Tejedor, J.G., Ortiz Segarra, J., Vega Crespo, B., and Bigoni-Ord\u00f3\u00f1ez, G.D. (2024). The Hallmarks of Cervical Cancer: Molecular Mechanisms Induced by Human Papillomavirus. Biology, 13.","DOI":"10.3390\/biology13020077"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"530","DOI":"10.1016\/j.neuroscience.2018.12.047","article-title":"Vincristine Impairs Microtubules and Causes Neurotoxicity in Cerebral Organoids","volume":"404","author":"Liu","year":"2019","journal-title":"Neuroscience"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1002","DOI":"10.2174\/1573406419666230601092358","article-title":"In silico Prediction of ADMET\/Drug-likeness Properties of Bioactive Phloroglucinols from Hypericum Genus","volume":"19","author":"Poser","year":"2023","journal-title":"Med. Chem."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1006\/excr.1999.4686","article-title":"Function of the c-Myc oncogenic transcription factor","volume":"253","author":"Dang","year":"1999","journal-title":"Exp. Cell Res."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1023\/A:1006491918910","article-title":"Review of canine transmissible venereal sarcoma","volume":"24","author":"Das","year":"2000","journal-title":"Vet. Res. Commun."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1093\/protein\/4.8.891","article-title":"Proposed structure for the DNA-binding domain of the Myb oncoprotein based on model building and mutational analysis","volume":"4","author":"Frampton","year":"1991","journal-title":"Protein Eng."},{"key":"ref_18","first-page":"30","article-title":"In Vitro Comparative Study on Antineoplastic Effects of Pinoresinol and Lariciresinol on Healthy Cells and Breast Cancer-Derived Human Cells","volume":"49","author":"Soltani","year":"2024","journal-title":"Iran. J. Med. Sci."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"331","DOI":"10.3906\/vet-1311-46","article-title":"The effects of vincristine sulfate on expression of galectin-3, Bcl-2, and carbohydrate structures specific for EEL, GSL-1, and RCA-1 lectins in bitches with naturally occurring canine transmissible venereal tumor","volume":"38","author":"Nak","year":"2014","journal-title":"Turk. J. Vet. Anim. Sci."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"13505","DOI":"10.1038\/s41598-019-49909-0","article-title":"Accelerated degradation of cFLIPL and sensitization of the TRAIL DISC-mediated apoptotic cascade by pinoresinol, a lignan isolated from Rubia philippinensis","volume":"9","author":"Lee","year":"2019","journal-title":"Sci. Rep."},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Rajendran, P., Rathinasabapathy, R., Chandra Kishore, S., and Bellucci, S. (2023). Computational-Simulation-Based Behavioral Analysis of Chemical Compounds. J. Compos. Sci., 7.","DOI":"10.3390\/jcs7050196"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1007\/s13659-025-00557-0","article-title":"Diverse phloroglucinols with hAChE inhibitory and anti-VRE effects from Rhodomyrtus tomentosa fruits","volume":"16","author":"Chen","year":"2026","journal-title":"Nat. Prod. Bioprospect."},{"key":"ref_23","unstructured":"(2025, February 02). BIOVIA, Dassault Syst\u00e8mes, Discovery Studio Visualizer 4.5. BIOVIA: San Diego, CA, USA, 2025. Available online: https:\/\/www.3ds.com\/products\/biovia\/discovery-studio\/visualization."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1002\/pro.3235","article-title":"UCSF ChimeraX: Meeting modern challenges in visualization and analysis","volume":"27","author":"Goddard","year":"2018","journal-title":"Protein Sci."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera\u2014A visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","article-title":"Automatic atom type and bond type perception in molecular mechanical calculations","volume":"25","author":"Wang","year":"2006","journal-title":"J. Mol. Graph. Model."},{"key":"ref_27","unstructured":"Lee, H.-H. (2023). Programming and Engineering Computing with MATLAB 2023, SDC Publications."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"2145","DOI":"10.1093\/bioinformatics\/bti314","article-title":"Prediction methods and databases within chemoinformatics: Emphasis on drugs and drug candidates","volume":"21","author":"Brunak","year":"2005","journal-title":"Bioinformatics"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1023\/B:JCAM.0000035186.90683.f2","article-title":"VEGA\u2014An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming","volume":"18","author":"Pedretti","year":"2004","journal-title":"J. Comput. Aided Mol. Des."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3499","DOI":"10.1093\/bioinformatics\/btz062","article-title":"Calculation of accurate interatomic contact surface areas for the quantitative analysis of non-bonded molecular interactions","volume":"35","author":"Ribeiro","year":"2019","journal-title":"Bioinformatics"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"W257","DOI":"10.1093\/nar\/gky318","article-title":"ProTox-II: A webserver for the prediction of toxicity of chemicals","volume":"46","author":"Banerjee","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"836","DOI":"10.2174\/187152012802650075","article-title":"Flavonoids in Cancer Prevention","volume":"12","author":"Park","year":"2012","journal-title":"Anti-Cancer Agents Med. Chem."},{"key":"ref_34","first-page":"12","article-title":"Roles of Flavonoids in Plants","volume":"6","author":"Amalesh","year":"2011","journal-title":"Int. J. Pharm. Sci. Tech."},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Khanzada, B., Akhtar, N., Okla, M.K., Alamri, S.A., Al-Hashimi, A., Baig, M.W., Rubnawaz, S., AbdElgawad, H., Hirad, A.H., and Haq, I.U. (2021). Profiling of Antifungal Activities and In Silico Studies of Natural Polyphenols from Some Plants. Molecules, 26.","DOI":"10.3390\/molecules26237164"},{"key":"ref_36","first-page":"1148","article-title":"Flavonoids: An overview","volume":"2","author":"Kesarkar","year":"2009","journal-title":"J. Pharm. Res."},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Abotaleb, M., Samuel, S.M., Varghese, E., Varghese, S., Kubatka, P., Liskova, A., and B\u00fcsselberg, D. (2018). Flavonoids in Cancer and Apoptosis. Cancers, 11.","DOI":"10.3390\/cancers11010028"},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"Liskova, A., Koklesova, L., Samec, M., Smejkal, K., Samuel, S.M., Varghese, E., Abotaleb, M., Biringer, K., Kudela, E., and Danko, J. (2020). Flavonoids in Cancer Metastasis. Cancers, 12.","DOI":"10.3390\/cancers12061498"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1007\/s13205-013-0117-5","article-title":"Anti-cancer potential of flavonoids: Recent trends and future perspectives","volume":"3","author":"Batra","year":"2013","journal-title":"3 Biotech"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1111\/j.1365-2567.2005.02156.x","article-title":"The flavonoid luteolin prevents lipopolysaccharide-induced NF-kappaB signalling and gene expression by blocking IkappaB kinase activity in intestinal epithelial cells and bone-marrow derived dendritic cells","volume":"115","author":"Kim","year":"2005","journal-title":"Immunology"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"3507","DOI":"10.3390\/molecules15053507","article-title":"Antifungal effect of (+)-pinoresinol isolated from Sambucus williamsii","volume":"15","author":"Hwang","year":"2010","journal-title":"Molecules"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"e47","DOI":"10.1017\/jns.2016.41","article-title":"Flavonoids: An overview","volume":"5","author":"Panche","year":"2016","journal-title":"J. Nutr. Sci."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1080\/21551197.2012.702534","article-title":"Flavonoids and cancer prevention: A review of the evidence","volume":"31","author":"Romagnolo","year":"2012","journal-title":"J. Nutr. Gerontol. Geriatr."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"162750","DOI":"10.1155\/2013\/162750","article-title":"Chemistry and biological activities of flavonoids: An overview","volume":"2013","author":"Kumar","year":"2013","journal-title":"Sci. World J."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1080\/1057530290033123","article-title":"Pinoresinol from Ipomoea cairica cell cultures","volume":"16","author":"Innocenti","year":"2002","journal-title":"Nat. Prod. Lett."},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Murail, S., de Vries, S.J., Rey, J., Moroy, G., and Tuff\u00e9ry, P. (2021). SeamDock: An Interactive and Collaborative Online Docking Resource to Assist Small Compound Molecular Docking. Front. Mol. Biosci., 8.","DOI":"10.3389\/fmolb.2021.716466"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1141","DOI":"10.1016\/0006-2952(83)90262-9","article-title":"Flavonoids, a class of natural products of high pharmacological potency","volume":"32","author":"Havsteen","year":"1983","journal-title":"Biochem. Pharmacol."},{"key":"ref_48","first-page":"6741","article-title":"In silico molecular docking studies of certain commercially available flavonoids as effective antiviral agents against spike glycoprotein of SARS-CoV-2","volume":"25","author":"Madeswaran","year":"2021","journal-title":"Eur. Rev. Med. Pharmacol Sci."},{"key":"ref_49","first-page":"71","article-title":"In silico analyzing the molecular interactions of plant-derived inhibitors against E6AP, p53, and c-Myc binding sites of HPV type 16 E6 oncoprotein","volume":"9","author":"Nabati","year":"2020","journal-title":"Mol. Biol. Res. Commun."},{"key":"ref_50","first-page":"521","article-title":"Flavonoids in Foods: A Review","volume":"10","author":"Terahara","year":"2015","journal-title":"Nat. Prod. Commun."},{"key":"ref_51","first-page":"1075","article-title":"Oncolytic effect of vincristrine and cisplatin on venereal granuloma in canine","volume":"8","author":"Kumar","year":"2019","journal-title":"Pharma Innov. J."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1007\/s00425-019-03137-y","article-title":"Pinoresinol-lariciresinol reductases, key to the lignan synthesis in plants","volume":"249","author":"Markulin","year":"2019","journal-title":"Planta"},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Liu, W., Feng, Y., Yu, S., Fan, Z., Li, X., Li, J., and Yin, H. (2021). The Flavonoid Biosynthesis Network in Plants. Int. J. Mol. Sci., 22.","DOI":"10.3390\/ijms222312824"}],"container-title":["Current Issues in Molecular Biology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1467-3045\/48\/8\/833\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T09:31:09Z","timestamp":1787045469000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1467-3045\/48\/8\/833"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,17]]},"references-count":53,"journal-issue":{"issue":"8","published-online":{"date-parts":[[2026,8]]}},"alternative-id":["cimb48080833"],"URL":"https:\/\/doi.org\/10.3390\/cimb48080833","relation":{},"ISSN":["1467-3045"],"issn-type":[{"value":"1467-3045","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,17]]}}}