{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T02:33:42Z","timestamp":1792204422619,"version":"4.4.0"},"reference-count":90,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2024,11,15]],"date-time":"2024-11-15T00:00:00Z","timestamp":1731628800000},"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 natural compounds PSK and PSP have antitumor and immunostimulant properties. These pharmacological benefits have been documented in vitro and in vivo, although there is no information in silico which describes the action mechanisms at the molecular level. In this study, the inverse docking method was used to identify the interactions of PSK and PSP with two local databases: BPAT with 66 antitumor proteins, and BPSIC with 138 surfaces and intracellular proteins. This led to the identification interactions and similarities of PSK and the AB680 inhibitor in the active site of CD73. It was also found that PSK binds to CD59, interacting with the amino acids APS22 and PHE23, which coincide with the rlLYd4 internalization inhibitor. With the isoform of the K-RAS protein, PSK bonded to the TYR32 amino acid at switch 1, while with BAK it bonded to the region of the \u03b11 helix, while PSP bonded to the activation site and the C-terminal and N-terminal ends of that helix. In Bcl-2, PSK interacted at the binding site of the Venetoclax inhibitor, showing similarities with the amino acids ASP111, VAL133, LEU137, MET115, PHE112, and TYR108, while PSP had similarities with THR132, VAL133, LEU137, GLN118, MET115, APS111, PHE112, and PHE104.<\/jats:p>","DOI":"10.3390\/molecules29225390","type":"journal-article","created":{"date-parts":[[2024,11,15]],"date-time":"2024-11-15T06:59:13Z","timestamp":1731653953000},"page":"5390","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Identification and Analysis of Anticancer Therapeutic Targets from the Polysaccharide Krestin (PSK) and Polysaccharopeptide (PSP) Using Inverse Docking"],"prefix":"10.3390","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0539-5983","authenticated-orcid":false,"given":"Carlos Iv\u00e1n","family":"L\u00f3pez-Gil","sequence":"first","affiliation":[{"name":"Department of Biotechnology, Universidad Polit\u00e9cnica de Pachuca, Zempoala 43830, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5491-3679","authenticated-orcid":false,"given":"Alejandro","family":"T\u00e9llez-Jurado","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Universidad Polit\u00e9cnica de Pachuca, Zempoala 43830, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9717-0265","authenticated-orcid":false,"given":"Marco Antonio","family":"Velasco-Vel\u00e1zquez","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, Faculty of Medicine, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Coyoacan 04510, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2401-6608","authenticated-orcid":false,"given":"Miguel Angel","family":"Anducho-Reyes","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, Universidad Polit\u00e9cnica de Pachuca, Zempoala 43830, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,11,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"735","DOI":"10.3852\/13-275","article-title":"Species delimitation in Trametes: A comparison of ITS, RPB1, RPB2 and TEF1 gene phylogenies","volume":"106","author":"Carlson","year":"2014","journal-title":"Mycologia"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1567","DOI":"10.1002\/tax.606003","article-title":"Phylogenetic classification of Trametes (Basidiomycota, Polyporales) based on a five\u2013marker dataset","volume":"60","author":"Justo","year":"2011","journal-title":"Taxon"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0306-3623(97)00076-1","article-title":"A review of research on the protein-bound polysaccharide (polysaccharopeptide, PSP) from the mushroom Coriolus versicolor (Basidiomycetes: Polyporaceae)","volume":"30","author":"Ng","year":"1998","journal-title":"Gen. Pharmacol."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1016\/0162-3109(93)90006-C","article-title":"Activation of peritoneal macrophages by polysaccharopeptide from the mushroom, Coriolus versicolor","volume":"26","author":"Liu","year":"1993","journal-title":"Immunopharmacology"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1016\/j.phymed.2011.09.077","article-title":"Polysaccharide peptides from Coriolus versicolor competitively inhibit model cytochrome P450 enzyme probe substrates metabolism in human liver microsomes","volume":"19","author":"Yeung","year":"2012","journal-title":"Phytomedicine"},{"key":"ref_6","doi-asserted-by":"crossref","unstructured":"Awadasseid, A., Hou, J., Gamallat, Y., Xueqi, S., Eugene, K.D., Musa Hago, A., Bamba, D., Meyiah, A., Gift, C., and Xin, Y. (2017). Purification, characterization, and antitumor activity of a novel glucan from the fruiting bodies of Coriolus versicolor. PLoS ONE, 12.","DOI":"10.1371\/journal.pone.0171270"},{"key":"ref_7","first-page":"2153912","article-title":"The Effect of Chinese Traditional Medicine Huaiqihuang (HQH) on the Protection of Nephropathy","volume":"2020","author":"Zhang","year":"2020","journal-title":"Oxid. Med. Cell. Longev."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"6375","DOI":"10.1016\/j.sjbs.2021.07.016","article-title":"Deciphering the CNS anti-depressant, antioxidant and cytotoxic profiling of methanol and aqueous extracts of Trametes versicolor and molecular interactions of its phenolic compounds","volume":"28","year":"2021","journal-title":"Saudi J. Biol. Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1307","DOI":"10.1111\/j.1349-7006.1990.tb02695.x","article-title":"Antitumor effect of PSK at a distant site: Inductions of interleukin-8-like factor and macrophage chemotactic factor in murine tumor","volume":"81","author":"Ebina","year":"1990","journal-title":"Jpn. J. Cancer Res."},{"key":"ref_10","first-page":"271","article-title":"PSK as a chemopreventive agent. Cancer epidemiology, biomarkers & prevention: A publication of the American Association for Cancer Research","volume":"2","author":"Kobayashi","year":"1993","journal-title":"ASPO"},{"key":"ref_11","first-page":"275","article-title":"Antimetastatic effects of PSK (Krestin), a protein-bound polysaccharide obtained from basidiomycetes: An overview. Cancer epidemiology, biomarkers & prevention: A publication of the American Association for Cancer Research","volume":"4","author":"Kobayashi","year":"1995","journal-title":"ASPO"},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Jim\u00e9nez-Medina, E., Berruguilla, E., Romero, I., Algarra, I., Collado, A., Garrido, F., and Garcia-Lora, A. (2008). The immunomodulator PSK induces in vitro cytotoxic activity in tumour cell lines via arrest of cell cycle and induction of apoptosis. BMC Cancer, 8.","DOI":"10.1186\/1471-2407-8-78"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1177\/1534735415572883","article-title":"Polysaccharide K and Coriolus versicolor extracts for lung cancer: A systematic review","volume":"14","author":"Fritz","year":"2015","journal-title":"Integr. Cancer Ther."},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Lai, W.F., Lin, M.C., and Tang, G. (2018). A Phytochemical-Based Copolymer Derived from Coriolus versicolor Polysaccharopeptides for Gene Delivery. Molecules, 23.","DOI":"10.3390\/molecules23092273"},{"key":"ref_15","doi-asserted-by":"crossref","unstructured":"Pawlikowska, M., J\u0119drzejewski, T., Slominski, A.T., Bro\u017cyna, A.A., and Wrotek, S. (2021). Pigmentation Levels Affect Melanoma Responses to Coriolus versicolor Extract and Play a Crucial Role in Melanoma-Mononuclear Cell Crosstalk. Int. J. Mol. Sci., 22.","DOI":"10.3390\/ijms22115735"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1387","DOI":"10.1016\/j.ijbiomac.2020.11.018","article-title":"Isolation and structure elucidation of polysaccharides from fruiting bodies of mushroom Coriolus versicolor and evaluation of their immunomodulatory effects","volume":"166","author":"Zhang","year":"2021","journal-title":"Int. J. Biol. Macromol."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"129261","DOI":"10.1016\/j.foodchem.2021.129261","article-title":"A neutral polysaccharide with a triple helix structure from ginger: Characterization and immunomodulatory activity","volume":"350","author":"Yang","year":"2021","journal-title":"Food Chem."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"106641","DOI":"10.1016\/j.foodhyd.2021.106641","article-title":"Monosaccharide composition analysis of polysaccharides from natural sources: Hydrolysis condition and detection method development","volume":"116","author":"Liu","year":"2021","journal-title":"Food Hydrocoll."},{"key":"ref_19","first-page":"1","article-title":"Bioqu\u00edmica y v\u00edas metab\u00f3licas de polisac\u00e1ridos, l\u00edpidos y prote\u00ednas","volume":"11","year":"2021","journal-title":"Abanico Vet."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1186\/s13321-020-00445-4","article-title":"One molecular fingerprint to rule them all: Drugs, biomolecules, and the metabolome","volume":"12","author":"Capecchi","year":"2020","journal-title":"J. Cheminform."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.eq.2016.06.002","article-title":"Descubrimiento y desarrollo de f\u00e1rmacos: Un enfoque computacional","volume":"28","year":"2017","journal-title":"Educ. Qu\u00edmica"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"1653","DOI":"10.1021\/acs.biomac.9b01644","article-title":"Recent advances in chain conformation and bioactivities of triple-helix polysaccharides","volume":"21","author":"Meng","year":"2020","journal-title":"Biomacromolecules"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"1168","DOI":"10.21037\/atm-20-5759","article-title":"Coriolus versicolor polysaccharides (CVP) regulates neuronal apoptosis in cerebral ischemia-reperfusion injury via the p38MAPK signaling pathway","volume":"8","author":"Li","year":"2020","journal-title":"Ann. Transl. Med."},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Bae, H., Song, G., Lee, J.Y., Hong, T., Chang, M.J., and Lim, W. (2020). Laminarin-Derived from brown algae suppresses the growth of ovarian cancer cells via mitochondrial dysfunction and ER stress. Mar. Drugs, 18.","DOI":"10.3390\/md18030152"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1186\/s13048-020-00626-7","article-title":"Functional activities of beta-glucans in the prevention or treatment of cervical cancer","volume":"13","author":"Chaichian","year":"2020","journal-title":"Ovarian Res."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1016\/j.pan.2012.09.004","article-title":"Polysaccharide-K (PSK) increases p21(WAF\/Cip1) and promotes apoptosis in pancreatic cancer cells","volume":"12","author":"Rosendahl","year":"2012","journal-title":"Pancreatology"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"745","DOI":"10.1016\/0192-0561(93)90147-Q","article-title":"Enhancement of T-cell proliferation by PSK","volume":"15","author":"Hirai","year":"1993","journal-title":"Int. J. Immunopharmacol."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1007\/BF01517346","article-title":"Induction of gene expression for immunomodulating cytokines in peripheral blood mononuclear cells in response to orally administered PSK, an immunomodulating protein-bound polysaccharide","volume":"40","author":"Kato","year":"1995","journal-title":"Cancer Immunol. Immunother. CII"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1002\/(SICI)1097-0215(19970127)70:3<362::AID-IJC19>3.0.CO;2-H","article-title":"Oral administration of PSK can improve the impaired anti-tumor CD4+ T-cell response in gut-associated lymphoid tissue (GALT) of specific-pathogen-free mice","volume":"70","author":"Harada","year":"1997","journal-title":"Int. J. Cancer Res."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1158\/1078-0432.CCR-10-1763","article-title":"Polysaccharide krestin is a novel TLR2 agonist that mediates inhibition of tumor growth via stimulation of CD8 T cells and NK cells","volume":"17","author":"Lu","year":"2011","journal-title":"Clin. Cancer Res."},{"key":"ref_31","first-page":"1815","article-title":"Effect of krestin (PSK) as adjuvant treatment on the prognosis after radical radiotherapy in patients with non-small cell lung cancer","volume":"13","author":"Hayakawa","year":"1993","journal-title":"Anticancer. Res."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1003","DOI":"10.1038\/sj.bjc.6601619","article-title":"Adjuvant immunochemotherapy with oral Tegafur\/Uracil plus PSK in patients with stage II or III colorectal cancer: A randomised controlled study","volume":"90","author":"Ohwada","year":"2004","journal-title":"Br. J. Cancer"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"905","DOI":"10.1007\/s00262-006-0248-1","article-title":"Efficacy of adjuvant immunochemotherapy with polysaccharide K for patients with curative resections of gastric cancer","volume":"56","author":"Oba","year":"2007","journal-title":"Cancer Immunol. Immunother. CII"},{"key":"ref_34","doi-asserted-by":"crossref","unstructured":"Luk, S.U., Lee, T.K., Liu, J., Lee, D.T., Chiu, Y.T., Ma, S., Ng, I.O., Wong, Y.C., Chan, F.L., and Ling, M.T. (2011). Chemopreventive effect of PSP through targeting of prostate cancer stem cell-like population. PLoS ONE, 6.","DOI":"10.1371\/annotation\/b0312c4c-e06a-47ef-9e9c-b044dbfa3d6a"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"1549","DOI":"10.1016\/j.intimp.2004.07.021","article-title":"Differential effect of Coriolus versicolor (Yunzhi) extract on cytokine production by murine lymphocytes in vitro","volume":"4","author":"Ho","year":"2004","journal-title":"Int. Immunopharmacol."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1016\/j.molimm.2014.11.007","article-title":"Coriolus versicolor mushroom polysaccharides exert immunoregulatory effects on mouse B cells via membrane Ig and TLR-4 to activate the MAPK and NF-\u03baB signaling pathways","volume":"64","author":"Yang","year":"2015","journal-title":"Mol. Immunol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"2201","DOI":"10.1016\/j.foodchem.2012.11.009","article-title":"PSP activates monocytes in resting human peripheral blood mononuclear cells: Immunomodulatory implications for cancer treatment","volume":"138","author":"Sekhon","year":"2013","journal-title":"Food Chem."},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"Saleh, M.H., Rashedi, I., and Keating, A. (2017). Immunomodulatory properties of Coriolus versicolor: The role of polysaccharopeptide. Front. Immunol., 8.","DOI":"10.3389\/fimmu.2017.01087"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"453","DOI":"10.1007\/s00253-004-1787-z","article-title":"Medicinal mushroom modulators of molecular targets as cancer therapeutics","volume":"67","author":"Zaidman","year":"2005","journal-title":"Appl. Microbiol. Biotechnol."},{"key":"ref_40","first-page":"81","article-title":"Cell growth and gene modulatory activities of Yunzhi (Windsor Wunxi) from mushroom Trametes versicolor in androgen-dependent and androgen-insensitive human prostate cancer cells","volume":"18","author":"Hsieh","year":"2001","journal-title":"Int. J. Oncol."},{"key":"ref_41","doi-asserted-by":"crossref","unstructured":"Habtemariam, S. (2020). Trametes versicolor (Synn. Coriolus versicolor) Polysaccharides in cancer therapy: Targets and efficacy. Biomedicines, 8.","DOI":"10.3390\/biomedicines8050135"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"48","DOI":"10.1016\/j.parco.2014.09.008","article-title":"Inverse docking method for new proteins targets identification: A parallel approach","volume":"42","author":"Vasseur","year":"2015","journal-title":"Parallel Comput."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/S0734-9750(03)00002-8","article-title":"Polysaccharopeptides of Coriolus versicolor: Physiological activity, uses, and production","volume":"21","author":"Cui","year":"2003","journal-title":"Biotechnol. Adv."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"9710","DOI":"10.1021\/acsomega.9b00020","article-title":"Large-scale target identification of herbal medicine using a reverse docking approach","volume":"4","author":"Zhang","year":"2019","journal-title":"ACS Omega"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"8951","DOI":"10.1074\/jbc.M115.707414","article-title":"A molecular switch abrogates glycoprotein 100 (gp100) T-cell Receptor (TCR) targeting of a human melanoma antigen","volume":"291","author":"Bianchi","year":"2016","journal-title":"JBC"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"1512","DOI":"10.1021\/acsmedchemlett.1c00441","article-title":"Dual Inhibition of KRAS G12C and G12D mutants as a potential treatment in cancer therapy","volume":"12","author":"Kargbo","year":"2021","journal-title":"ACS Med. Chem. Lett."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"2921","DOI":"10.1021\/acsomega.8b03308","article-title":"Discovery of high-affinity noncovalent allosteric KRAS inhibitors that disrupt effector binding","volume":"4","author":"McCarthy","year":"2019","journal-title":"ACS Omega"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1016\/j.cell.2017.02.006","article-title":"Multivalent small-molecule Pan-RAS inhibitors","volume":"168","author":"Welsch","year":"2017","journal-title":"Cell"},{"key":"ref_49","first-page":"119","article-title":"Ribonucleotide reductase: Regulation, regulation, regulation","volume":"17","author":"Elledge","year":"1992","journal-title":"TIBS"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"8500","DOI":"10.7150\/thno.60349","article-title":"Discovery of small molecule Bak activator for lung cancer therapy","volume":"11","author":"Park","year":"2021","journal-title":"Theranostics"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"11448","DOI":"10.1021\/acs.jmedchem.0c00525","article-title":"Discovery of AB680: A potent and selective inhibitor of CD73","volume":"63","author":"Lawson","year":"2020","journal-title":"J. Med. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","unstructured":"Campbell, K.J., and Tait, S. (2018). Targeting BCL-2 regulated apoptosis in cancer. Open Biol., 8.","DOI":"10.1098\/rsob.180002"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/j.beha.2019.05.008","article-title":"Venetoclax-based therapies for acute myeloid leukemia","volume":"32","author":"Guerra","year":"2019","journal-title":"Best Pract. Res. Clin. Haematol."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1111\/bjh.12457","article-title":"ABT-199 selectively inhibits BCL2 but not BCL2L1 and efficiently induces apoptosis of chronic lymphocytic leukaemic cells but not platelets","volume":"163","author":"Vogler","year":"2013","journal-title":"Br. J. Haematol."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"781","DOI":"10.2217\/fon-2017-0498","article-title":"CD59: A promising target for tumor immunotherapy","volume":"14","author":"Zhang","year":"2018","journal-title":"Future Oncol."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1038\/cmi.2010.35","article-title":"Application of a novel inhibitor of human CD59 for the enhancement of complement-dependent cytolysis on cancer cells","volume":"8","author":"You","year":"2011","journal-title":"Cell Mol. Immunol."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"12109","DOI":"10.1074\/jbc.M113.547083","article-title":"Rapid degradation of the complement regulator, CD59, by a novel inhibitor","volume":"289","author":"Cai","year":"2014","journal-title":"JBC"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"20952","DOI":"10.1074\/jbc.M111.237446","article-title":"Mapping the intermedilysin-human CD59 receptor interface reveals a deep correspondence with the binding site on CD59 for complement binding proteins C8 alpha and C9","volume":"286","author":"Wickham","year":"2011","journal-title":"JBC"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"2457","DOI":"10.1158\/0008-5472.CAN-11-2612","article-title":"A comprehensive survey of Ras mutations in cancer","volume":"72","author":"Prior","year":"2012","journal-title":"Cancer Res."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"102070","DOI":"10.1016\/j.ctrv.2020.102070","article-title":"KRAS: From undruggable to a druggable Cancer Target","volume":"89","author":"Uprety","year":"2020","journal-title":"Cancer Treat. Rev."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1212","DOI":"10.1021\/acsmedchemlett.1c00390","article-title":"Targeting the KRAS G12D mutant as potential therapy in cancer","volume":"12","author":"Kargbo","year":"2021","journal-title":"ACS Med. Chem. Lett."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1016\/j.csbj.2019.12.004","article-title":"The current understanding of KRAS protein structure and dynamics","volume":"18","author":"Pantsar","year":"2019","journal-title":"Comput. Struct. Biotechnol. J."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"2011","DOI":"10.1038\/onc.2014.155","article-title":"Ribonucleotide reductase and cancer: Biological mechanisms and targeted therapies","volume":"34","author":"Aye","year":"2015","journal-title":"Oncogene"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1146\/annurev-biochem-013118-111843","article-title":"Ribonucleotide reductases: Structure, chemistry, and metabolism suggest new therapeutic targets","volume":"89","author":"Greene","year":"2020","journal-title":"Annu. Rev. Biochem."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1038\/nsmb.2007","article-title":"Structural basis for allosteric regulation of human ribonucleotide reductase by nucleotide-induced oligomerization","volume":"18","author":"Fairman","year":"2011","journal-title":"Nat. Struct. Mol. Biol."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1016\/B978-0-12-386931-9.00014-3","article-title":"The structural basis for the allosteric regulation of ribonucleotide reductase","volume":"117","author":"Ahmad","year":"2013","journal-title":"Prog. Mol. Biol. Transl. Sci."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.bbrc.2017.06.190","article-title":"BCL-2 proteins and apoptosis: Recent insights and unknowns","volume":"500","author":"Edlich","year":"2018","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1016\/j.molcel.2017.11.001","article-title":"Conversion of Bim-BH3 from activator to inhibitor of Bak through structure-based design","volume":"68","author":"Brouwer","year":"2017","journal-title":"Mol. Cell"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"519","DOI":"10.1016\/j.cell.2012.12.031","article-title":"Bax crystal structures reveal how BH3 domains activate Bax and nucleate its oligomerization to induce apoptosis","volume":"152","author":"Czabotar","year":"2013","journal-title":"Cell"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1038\/cdd.2017.179","article-title":"MOMP, cell suicide as a BCL-2 family business","volume":"25","author":"Kalkavan","year":"2018","journal-title":"Cell Death Differ."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1038\/sj.cdd.4402092","article-title":"The N-terminal conformation of Bax regulates cell commitment to apoptosis","volume":"14","author":"Upton","year":"2007","journal-title":"Cell Death Differ."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"1665","DOI":"10.1038\/cdd.2015.15","article-title":"Bak apoptotic pores involve a flexible C-terminal region and juxtaposition of the C-terminal transmembrane domains","volume":"22","author":"Iyer","year":"2015","journal-title":"Cell Death Differ."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/j.molmed.2013.03.005","article-title":"CD39 and CD73 in immunity and inflammation","volume":"19","author":"Antonioli","year":"2013","journal-title":"Trends Mol. Med."},{"key":"ref_74","doi-asserted-by":"crossref","unstructured":"Sch\u00e4kel, L., Schmies, C.C., Idris, R.M., Luo, X., Lee, S.Y., Lopez, V., Mirza, S., Vu, T.H., Pelletier, J., and S\u00e9vigny, J. (2020). Nucleotide analog ARL67156 as a lead structure for the development of CD39 and dual CD39\/CD73 ectonucleotidase inhibitors. Front. Pharmacol., 11.","DOI":"10.3389\/fphar.2020.01294"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1080\/15476910802019045","article-title":"Beta-glucans, history, and the present: Immunomodulatory aspects and mechanisms of action","volume":"5","author":"Novak","year":"2008","journal-title":"J. Immunotoxicol."},{"key":"ref_76","first-page":"231","article-title":"Molecular weight dependence of the antitumor activity of Schizophyllan","volume":"50","author":"Kojima","year":"1986","journal-title":"Agric. Biol. Chem."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/S0008-6215(98)00167-0","article-title":"Sodium hydroxide induced conformational change in schizophyllan detected by the fluorescence dye, aniline blue","volume":"310","author":"Young","year":"1998","journal-title":"Carbohydr. Res."},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"933","DOI":"10.1002\/bip.360310803","article-title":"Evidence of three distinct conformations-single chain, single helix, and triple helix-of (1 \u2192 3)-\u03b2-D-xylan in the solid and intact frond of green algae as studied by 13C-nmr spectroscopy","volume":"31","author":"Yamada","year":"1991","journal-title":"Biopolymers"},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"1242","DOI":"10.1248\/bpb.18.1242","article-title":"Comparison of the immunopharmacological activities of triple and single-helical Schizophyllan in mice","volume":"18","author":"Ohno","year":"1995","journal-title":"Biol. Pharm. Bull."},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"617","DOI":"10.1073\/pnas.73.2.617","article-title":"Attempts to locate residues in complementarity-determining regions of antibody combining sites that make contact with antigen","volume":"73","author":"Kabat","year":"1976","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1007\/s11030-017-9732-0","article-title":"2D-SAR and 3D-QSAR analyses for acetylcholinesterase inhibitors","volume":"21","author":"Niu","year":"2017","journal-title":"Mol. Divers."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X","article-title":"MMFF VI. MMFF94s option for energy minimization studies","volume":"20","author":"Halgren","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The Protein Data Bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1021\/acs.jcim.5b00136","article-title":"LiSiCA: A software for ligand-based virtual screening and its application for the discovery of Butyrylcholinesterase inhibitors","volume":"55","author":"Brus","year":"2015","journal-title":"J. Chem. Inf. Model."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"892","DOI":"10.1021\/acs.jctc.5b00834","article-title":"Vina-Carb: Improving glycosidic angles during carbohydrate docking","volume":"12","author":"Nivedha","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"526","DOI":"10.1002\/jcc.23517","article-title":"Importance of ligand conformational energies in carbohydrate docking: Sorting the wheat from the chaff","volume":"35","author":"Nivedha","year":"2014","journal-title":"J. Comput. Chem."},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"Open Babel: An open chemical toolbox","volume":"3","author":"Banck","year":"2011","journal-title":"J. Cheminf."},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1016\/j.ymeth.2014.08.005","article-title":"Molecular fingerprint similarity search in virtual screening","volume":"71","author":"Ojeda","year":"2015","journal-title":"Methods"},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"1205","DOI":"10.1021\/ci100010v","article-title":"When is chemical similarity significant? The statistical distribution of chemical similarity scores and its extreme values","volume":"50","author":"Baldi","year":"2010","journal-title":"J. Chem. Inf. Model"},{"key":"ref_90","doi-asserted-by":"crossref","unstructured":"Xiao, W., Wang, D., Shen, Z., Li, S., and Li, H. (2018). Multi-Body Interactions in Molecular Docking Program Devised with Key Water Molecules in Protein Binding Sites. Molecules, 23.","DOI":"10.3390\/molecules23092321"}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/22\/5390\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T16:33:06Z","timestamp":1760113986000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/29\/22\/5390"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,15]]},"references-count":90,"journal-issue":{"issue":"22","published-online":{"date-parts":[[2024,11]]}},"alternative-id":["molecules29225390"],"URL":"https:\/\/doi.org\/10.3390\/molecules29225390","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,15]]}}}