{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T15:01:32Z","timestamp":1784559692158,"version":"3.55.0"},"reference-count":62,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T00:00:00Z","timestamp":1780617600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T00:00:00Z","timestamp":1784505600000},"content-version":"vor","delay-in-days":45,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"name":"Cellular and Molecular Research Center of Qom University of Medical Sciences, Qom, Iran","award":["3965"],"award-info":[{"award-number":["3965"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-026-54129-4","type":"journal-article","created":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T16:35:36Z","timestamp":1780677336000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico screen identifies Pranidipine as a potential inhibitor of the PD-1\/PD-L1 immune checkpoint"],"prefix":"10.1038","volume":"16","author":[{"given":"Samira","family":"Khani","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reyhaneh","family":"Kalhor","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maryam","family":"Ghasemi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hourieh","family":"Kalhor","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,5]]},"reference":[{"key":"54129_CR1","doi-asserted-by":"publisher","first-page":"100146","DOI":"10.1016\/j.cellin.2024.100146","volume":"3","author":"R Liu","year":"2024","unstructured":"Liu, R., Li, H. F. & Li, S. PD-1-mediated inhibition of T cell activation: Mechanisms and strategies for cancer combination immunotherapy. Cell. insight. 3, 100146 (2024).","journal-title":"Cell. insight"},{"key":"54129_CR2","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1186\/s12943-024-02023-w","volume":"23","author":"X Lin","year":"2024","unstructured":"Lin, X. et al. Regulatory mechanisms of PD-1\/PD-L1 in cancers. Mol. Cancer. 23, 108 (2024).","journal-title":"Mol. Cancer"},{"key":"54129_CR3","doi-asserted-by":"publisher","first-page":"1383456","DOI":"10.3389\/fimmu.2024.1383456","volume":"15","author":"SA Javed","year":"2024","unstructured":"Javed, S. A., Najmi, A., Ahsan, W., Zoghebi, K. & Targeting PD-1\/PD-L-1 immune checkpoint inhibition for cancer immunotherapy: success and challenges. Front. Immunol. 15, 1383456 (2024).","journal-title":"Front. Immunol."},{"key":"54129_CR4","doi-asserted-by":"publisher","first-page":"1027","DOI":"10.1016\/j.drudis.2016.04.011","volume":"21","author":"MM Zhan","year":"2016","unstructured":"Zhan, M. M. et al. From monoclonal antibodies to small molecules: the development of inhibitors targeting the PD-1\/PD-L1 pathway. Drug discovery today. 21, 1027\u20131036 (2016).","journal-title":"Drug discovery today"},{"key":"54129_CR5","doi-asserted-by":"publisher","first-page":"1551","DOI":"10.1016\/j.ccell.2023.07.011","volume":"41","author":"SL Topalian","year":"2023","unstructured":"Topalian, S. L. et al. Neoadjuvant immune checkpoint blockade: a window of opportunity to advance cancer immunotherapy. Cancer cell. 41, 1551\u20131566 (2023).","journal-title":"Cancer cell."},{"key":"54129_CR6","doi-asserted-by":"publisher","first-page":"eaax0182","DOI":"10.1126\/science.aax0182","volume":"367","author":"SL Topalian","year":"2020","unstructured":"Topalian, S. L., Taube, J. M. & Pardoll, D. M. Neoadjuvant checkpoint blockade for cancer immunotherapy. Science 367, eaax0182 (2020).","journal-title":"Science"},{"key":"54129_CR7","doi-asserted-by":"publisher","first-page":"1161","DOI":"10.1039\/D3MD00655G","volume":"15","author":"J Xu","year":"2024","unstructured":"Xu, J. et al. Progress in small-molecule inhibitors targeting PD-L1. RSC Med. Chem. 15, 1161\u20131175 (2024).","journal-title":"RSC Med. Chem."},{"key":"54129_CR8","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41401-020-0366-x","volume":"42","author":"Q Wu","year":"2021","unstructured":"Wu, Q. et al. Small molecule inhibitors targeting the PD-1\/PD-L1 signaling pathway. Acta Pharmacol. Sin. 42, 1\u20139 (2021).","journal-title":"Acta Pharmacol. Sin."},{"key":"54129_CR9","doi-asserted-by":"publisher","first-page":"321","DOI":"10.1016\/j.gendis.2023.01.026","volume":"11","author":"MR Alam","year":"2024","unstructured":"Alam, M. R., Rahman, M. M. & Li, Z. The link between intracellular calcium signaling and exosomal PD-L1 in cancer progression and immunotherapy. Genes Dis. 11, 321\u2013334 (2024).","journal-title":"Genes Dis."},{"key":"54129_CR10","doi-asserted-by":"publisher","first-page":"2877","DOI":"10.1083\/jcb.201710132","volume":"217","author":"SW Messenger","year":"2018","unstructured":"Messenger, S. W., Woo, S. S., Sun, Z. & Martin, T. F. A Ca2+-stimulated exosome release pathway in cancer cells is regulated by Munc13-4. J. Cell Biol. 217, 2877\u20132890 (2018).","journal-title":"J. Cell Biol."},{"key":"54129_CR11","first-page":"1149","volume":"13","author":"F Keyhanfar","year":"2014","unstructured":"Keyhanfar, F., Khani, S. & Bohlooli, S. Evaluation of lipid-based drug delivery system (Phytosolve) on oral bioavailability of dibudipine. Iran. J. Pharm. Research: IJPR. 13, 1149 (2014).","journal-title":"Iran. J. Pharm. Research: IJPR"},{"key":"54129_CR12","doi-asserted-by":"publisher","first-page":"2035","DOI":"10.3109\/10717544.2015.1088597","volume":"23","author":"S Khani","year":"2016","unstructured":"Khani, S., Keyhanfar, F. & Amani, A. Design and evaluation of oral nanoemulsion drug delivery system of mebudipine. Drug Deliv. 23, 2035\u20132043 (2016).","journal-title":"Drug Deliv."},{"key":"54129_CR13","doi-asserted-by":"publisher","first-page":"1065","DOI":"10.7150\/ijbs.68591","volume":"18","author":"T Huang","year":"2022","unstructured":"Huang, T., Zhou, J. & Wang, J. Calcium and calcium-related proteins in endometrial cancer: opportunities for pharmacological intervention. Int. J. Biol. Sci. 18, 1065 (2022).","journal-title":"Int. J. Biol. Sci."},{"key":"54129_CR14","doi-asserted-by":"publisher","first-page":"950","DOI":"10.2174\/0115733947307639240822120814","volume":"21","author":"MJ Emami Kazemabad","year":"2025","unstructured":"Emami Kazemabad, M. J. et al. Investigating the Probable Potential of Dihydropyridine Calcium Channel Blockers: Drug Repositioning in Cancer. Curr. Cancer Therapy Reviews. 21, 950\u2013963 (2025).","journal-title":"Curr. Cancer Therapy Reviews"},{"key":"54129_CR15","doi-asserted-by":"publisher","first-page":"660943","DOI":"10.3389\/fonc.2021.660943","volume":"11","author":"JA Carlos-Escalante","year":"2021","unstructured":"Carlos-Escalante, J. A. et al. The use of antihypertensive drugs as coadjuvant therapy in cancer. Front. Oncol. 11, 660943 (2021).","journal-title":"Front. Oncol."},{"key":"54129_CR16","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1007\/BF03160097","volume":"22","author":"YS Lee","year":"1994","unstructured":"Lee, Y. S., Sayeed, M. M. & Wurster, R. D. Inhibition of cell growth and intracellular Ca2\u2009+\u2009mobilization in human brain tumor cells by Ca2\u2009+\u2009channel antagonists. Mol. Chem. Neuropathol. 22, 81\u201395 (1994).","journal-title":"Mol. Chem. Neuropathol."},{"key":"54129_CR17","doi-asserted-by":"crossref","unstructured":"Wu, L. et al. Calcium channel blocker nifedipine suppresses colorectal cancer progression and immune escape by preventing NFAT2 nuclear translocation. Cell Rep. 33 (2020).","DOI":"10.1016\/j.celrep.2020.108327"},{"key":"54129_CR18","doi-asserted-by":"publisher","first-page":"58","DOI":"10.1124\/jpet.058.129904","volume":"389","author":"D Lawler","year":"2024","unstructured":"Lawler, D. & Copeland, R. L. The Effects of Mibefradil in African American Triple Negative Breast Cancer Cells. J. Pharmacol. Exp. Ther. 389, 58 (2024).","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"54129_CR19","doi-asserted-by":"publisher","first-page":"521","DOI":"10.7150\/thno.103384","volume":"15","author":"Q Shi","year":"2025","unstructured":"Shi, Q. et al. Targeting ion channels: innovative approaches to combat cancer drug resistance. Theranostics 15, 521 (2025).","journal-title":"Theranostics"},{"key":"54129_CR20","doi-asserted-by":"publisher","first-page":"145","DOI":"10.25259\/IJMIO_13_2021","volume":"6","author":"MA Gharote","year":"2021","unstructured":"Gharote, M. A. Amlodipine-induced inhibition of NFAT-2 nuclear translocation and its utility as an additive to immune checkpoint inhibitor. Int. J. Mol. Immuno Oncol. 6, 145\u2013148 (2021).","journal-title":"Int. J. Mol. Immuno Oncol."},{"key":"54129_CR21","doi-asserted-by":"publisher","first-page":"1128","DOI":"10.1038\/s41388-020-01592-6","volume":"40","author":"C Li","year":"2021","unstructured":"Li, C., Yao, H., Wang, H., Fang, J. Y. & Xu, J. Repurposing screen identifies Amlodipine as an inducer of PD-L1 degradation and antitumor immunity. Oncogene 40, 1128\u20131146 (2021).","journal-title":"Oncogene"},{"key":"54129_CR22","doi-asserted-by":"publisher","first-page":"2341","DOI":"10.1016\/j.str.2015.09.010","volume":"23","author":"K Zak","year":"2015","unstructured":"Zak, K. et al. (ed, M.) Structure of the complex of human programmed death 1, PD-1, and its ligand PD-L1. Structure 23 2341\u20132348 (2015).","journal-title":"Structure"},{"key":"54129_CR23","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris, G. M. et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J. Comput. Chem. 30, 2785\u20132791 (2009).","journal-title":"J. Comput. Chem."},{"key":"54129_CR24","unstructured":"Huey, R., Morris, G. M. & Forli, S. Using AutoDock 4 and Vina with AutoDockTools: A Tutorial. Scripps Research Institute, California, USA (2011)."},{"key":"54129_CR25","doi-asserted-by":"publisher","first-page":"316","DOI":"10.3390\/ph17030316","volume":"17","author":"M Fantacuzzi","year":"2024","unstructured":"Fantacuzzi, M., Paciotti, R. & Agamennone, M. A comprehensive computational insight into the PD-L1 binding to PD-1 and small molecules. Pharmaceuticals 17, 316 (2024).","journal-title":"Pharmaceuticals"},{"key":"54129_CR26","doi-asserted-by":"crossref","unstructured":"Fan, M. & Gabr, M. Repurposing of known drugs as potential therapeutics for cancer immunotherapy for patients with solid tumors. Eur. J. Biomed. Life Sci. 40\u201353 (2022).","DOI":"10.29013\/ELBLS-22-2-40-53"},{"key":"54129_CR27","doi-asserted-by":"publisher","first-page":"17","DOI":"10.37094\/adyujsci.1567604","volume":"15","author":"O Ulucan","year":"2025","unstructured":"Ulucan, O. Discovery of potential PD-1 and PD-L1 interaction inhibitors using combined molecular modeling approaches. Ad\u0131yaman Univ. J. Sci. 15, 17\u201334 (2025).","journal-title":"Ad\u0131yaman Univ. J. Sci."},{"key":"54129_CR28","unstructured":"Laskowski, R. A. & Swindells, M. B. (ACS, 2011)."},{"key":"54129_CR29","unstructured":"Schrodinger, L. The PyMOL molecular graphics system. (2021)."},{"key":"54129_CR30","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle, N. M. et al. Open Babel: An open chemical toolbox. J. Cheminform. 3, 33 (2011).","journal-title":"J. Cheminform."},{"key":"54129_CR31","doi-asserted-by":"publisher","first-page":"239","DOI":"10.1186\/s12935-021-01946-4","volume":"21","author":"C Liu","year":"2021","unstructured":"Liu, C., Seeram, N. P. & Ma, H. Small molecule inhibitors against PD-1\/PD-L1 immune checkpoints and current methodologies for their development: a review. Cancer Cell Int. 21, 239 (2021).","journal-title":"Cancer Cell Int."},{"key":"54129_CR32","doi-asserted-by":"publisher","first-page":"117793222412985","DOI":"10.1177\/11779322241298591","volume":"18","author":"AA Ouchaoui","year":"2024","unstructured":"Ouchaoui, A. A. et al. Unlocking Benzosampangine\u2019s Potential: A Computational Approach to Investigating, Its Role as a PD-L1 Inhibitor in Tumor Immune Evasion via Molecular Docking, Dynamic Simulation, and ADMET Profiling. Bioinform. Biol. insights. 18, 11779322241298591 (2024).","journal-title":"Bioinform. Biol. insights"},{"key":"54129_CR33","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1038\/s42003-021-02191-1","volume":"4","author":"PG Sasikumar","year":"2021","unstructured":"Sasikumar, P. G. et al. PD-1 derived CA-170 is an oral immune checkpoint inhibitor that exhibits preclinical anti-tumor efficacy. Commun. biology. 4, 699 (2021).","journal-title":"Commun. biology"},{"key":"54129_CR34","doi-asserted-by":"publisher","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","volume":"61","author":"J Eberhardt","year":"2021","unstructured":"Eberhardt, J., Santos-Martins, D., Tillack, A. F. & Forli, S. AutoDock Vina 1.2. 0: new docking methods, expanded force field, and python bindings. J. Chem. Inf. Model. 61, 3891\u20133898 (2021).","journal-title":"J. Chem. Inf. Model."},{"key":"54129_CR35","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott, O. & Olson, A. J. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem. 31, 455\u2013461 (2010).","journal-title":"J. Comput. Chem."},{"key":"54129_CR36","unstructured":"Syst\u00e8mes, D. Biovia, discovery studio modeling environment. Dassault Syst\u00e8mes Biovia: San Diego, CA, USA (2016)."},{"key":"54129_CR37","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"GROMACS","author":"MJ Abraham","year":"2015","unstructured":"Abraham, M. J. et al. High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1. GROMACS, 19\u201325 (2015).","journal-title":"SoftwareX 1"},{"key":"54129_CR38","unstructured":"P\u00e1ll, S., Abraham, M. J., Kutzner, C., Hess, B. & Lindahl, E. International conference on exascale applications and software. 3\u201327 (Springer)."},{"key":"54129_CR39","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"D Van Der Spoel","year":"2005","unstructured":"Van Der Spoel, D. et al. GROMACS: fast, flexible, and free. J. Comput. Chem. 26, 1701\u20131718 (2005).","journal-title":"J. Comput. Chem."},{"key":"54129_CR40","doi-asserted-by":"crossref","unstructured":"Kalhor, R. et al. Next-generation bioremediation: Molecular decoding of fungal laccases for efficient degradation of bisphenol a and its derivatives. Int. J. Biol. Macromolecules 145658. (2025).","DOI":"10.1016\/j.ijbiomac.2025.145658"},{"key":"54129_CR41","doi-asserted-by":"publisher","first-page":"e150879","DOI":"10.5812\/ijpr-150879","volume":"23","author":"H Kalhor","year":"2024","unstructured":"Kalhor, H. et al. Predictive Insights Into Bioactive Compounds from Streptomyces as Inhibitors of SARS-CoV-2 Mutant Strains by Receptor Binding Domain: Molecular Docking and Dynamics Simulation Approaches. Iran. J. Pharm. Research: IJPR. 23, e150879 (2024).","journal-title":"Iran. J. Pharm. Research: IJPR"},{"key":"54129_CR42","doi-asserted-by":"publisher","first-page":"1299","DOI":"10.1080\/07391102.2020.1824816","volume":"40","author":"H Kalhor","year":"2022","unstructured":"Kalhor, H., Sadeghi, S., Abolhasani, H., Kalhor, R. & Rahimi, H. Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches. J. Biomol. Struct. Dynamics. 40, 1299\u20131315 (2022).","journal-title":"J. Biomol. Struct. Dynamics"},{"key":"54129_CR43","doi-asserted-by":"publisher","first-page":"542","DOI":"10.1002\/prot.26448","volume":"91","author":"H Kalhor","year":"2023","unstructured":"Kalhor, H., Abolhasani, H., Kalhor, R., Movahhed, Rahimi, H. & T. Interactions of heparin derivatives with recombinant human keratinocyte growth factor: Structural stability and bioactivity effect study. Proteins Struct. Funct. Bioinform. 91, 542\u2013554 (2023).","journal-title":"Proteins Struct. Funct. Bioinform."},{"key":"54129_CR44","doi-asserted-by":"crossref","unstructured":"David, C. C. & Jacobs, D. J. Protein Dynamics: Methods and Protocols 193\u2013226 (Springer, 2013).","DOI":"10.1007\/978-1-62703-658-0_11"},{"key":"54129_CR45","doi-asserted-by":"publisher","unstructured":"Vald\u00e9s-Tresanco, M., Vald\u00e9s-Tresanco, M., Valiente, P., Moreno Frias, E. gmx_MMPBSA a new tool to perform end-state free energy calculations with GROMACS. J. Chem. Theory Comput. 17 https:\/\/doi.org\/10.1021\/acs.jctc.1c00645 (2021).","DOI":"10.1021\/acs.jctc.1c00645"},{"key":"54129_CR46","doi-asserted-by":"publisher","first-page":"1984","DOI":"10.3390\/ijms19071984","volume":"19","author":"X Sun","year":"2018","unstructured":"Sun, X. et al. PD-L1 nanobody competitively inhibits the formation of the PD-1\/PD-L1 complex: comparative molecular dynamics simulations. Int. J. Mol. Sci. 19, 1984 (2018).","journal-title":"Int. J. Mol. Sci."},{"key":"54129_CR47","doi-asserted-by":"publisher","first-page":"eabd2712","DOI":"10.1126\/sciadv.abd2712","volume":"6","author":"N Patsoukis","year":"2020","unstructured":"Patsoukis, N., Wang, Q., Strauss, L. & Boussiotis, V. A. Revisiting the PD-1 pathway. Sci. Adv. 6, eabd2712 (2020).","journal-title":"Sci. Adv."},{"key":"54129_CR48","doi-asserted-by":"publisher","first-page":"1719","DOI":"10.1016\/j.str.2016.06.026","volume":"24","author":"R Pascolutti","year":"2016","unstructured":"Pascolutti, R. et al. Structure and dynamics of PD-L1 and an ultra-high-affinity PD-1 receptor mutant. Structure 24, 1719\u20131728 (2016).","journal-title":"Structure"},{"key":"54129_CR49","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1038\/s41392-018-0022-9","volume":"3","author":"D Escors","year":"2018","unstructured":"Escors, D. et al. The intracellular signalosome of PD-L1 in cancer cells. Signal. Transduct. Target. Therapy. 3, 26 (2018).","journal-title":"Signal. Transduct. Target. therapy"},{"key":"54129_CR50","doi-asserted-by":"publisher","first-page":"1163","DOI":"10.1016\/j.str.2017.06.011","volume":"25","author":"K Zak","year":"2017","unstructured":"Zak, K. et al. (ed, M.) Structural biology of the immune checkpoint receptor PD-1 and its ligands PD-L1\/PD-L2. Structure 25 1163\u20131174 (2017).","journal-title":"Structure"},{"key":"54129_CR51","doi-asserted-by":"publisher","first-page":"e0306804","DOI":"10.1371\/journal.pone.0306804","volume":"19","author":"A Alanzi","year":"2024","unstructured":"Alanzi, A., Moussa, A. Y., Mothana, R. A., Abbas, M. & Ali, I. In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation. Plos one. 19, e0306804 (2024).","journal-title":"Plos one"},{"key":"54129_CR52","doi-asserted-by":"publisher","first-page":"961","DOI":"10.3389\/fimmu.2017.00961","volume":"8","author":"RM Gibbons Johnson","year":"2017","unstructured":"Gibbons Johnson, R. M. & Dong, H. Functional expression of programmed death-ligand 1 (B7-H1) by immune cells and tumor cells. Front. Immunol. 8, 961 (2017).","journal-title":"Front. Immunol."},{"key":"54129_CR53","doi-asserted-by":"publisher","first-page":"851","DOI":"10.5858\/arpa.2016-0361-RA","volume":"141","author":"J Guan","year":"2017","unstructured":"Guan, J., Lim, K. S., Mekhail, T. & Chang, C. C. Programmed death ligand-1 (PD-L1) expression in the programmed death receptor-1 (PD-1)\/PD-L1 blockade: a key player against various cancers. Arch. Pathol. Lab. Med. 141, 851\u2013861 (2017).","journal-title":"Arch. Pathol. Lab. Med."},{"key":"54129_CR54","doi-asserted-by":"publisher","first-page":"117001","DOI":"10.1016\/j.bmc.2022.117001","volume":"73","author":"P Sasmal","year":"2022","unstructured":"Sasmal, P., Babasahib, S. K., Kumar, B. P. & Raghavendra, N. M. Biphenyl-based small molecule inhibitors: Novel cancer immunotherapeutic agents targeting PD-1\/PD-L1 interaction. Bioorg. Med. Chem. 73, 117001 (2022).","journal-title":"Bioorg. Med. Chem."},{"key":"54129_CR55","doi-asserted-by":"publisher","first-page":"108036","DOI":"10.1016\/j.bioorg.2024.108036","volume":"154","author":"P Sasmal","year":"2025","unstructured":"Sasmal, P. et al. Beyond peptides: Unveiling the design strategies, structure activity correlations and protein-ligand interactions of small molecule inhibitors against PD-1\/PD-L1. Bioorg. Chem. 154, 108036 (2025).","journal-title":"Bioorg. Chem."},{"key":"54129_CR56","doi-asserted-by":"publisher","first-page":"4848","DOI":"10.3390\/molecules26164848","volume":"26","author":"E Zyla","year":"2021","unstructured":"Zyla, E., Musielak, B., Holak, T. A. & Dubin, G. Structural characterization of a macrocyclic peptide modulator of the PD-1\/PD-L1 immune checkpoint axis. Molecules 26, 4848 (2021).","journal-title":"Molecules"},{"key":"54129_CR57","doi-asserted-by":"publisher","first-page":"e0327475","DOI":"10.1371\/journal.pone.0327475","volume":"20","author":"SF Ahmed","year":"2025","unstructured":"Ahmed, S. F. et al. In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer. Plos one. 20, e0327475 (2025).","journal-title":"Plos one"},{"key":"54129_CR58","doi-asserted-by":"publisher","first-page":"752065","DOI":"10.3389\/fimmu.2022.752065","volume":"13","author":"PG Sasikumar","year":"2022","unstructured":"Sasikumar, P. G. & Ramachandra, M. Small molecule agents targeting PD-1 checkpoint pathway for cancer immunotherapy: mechanisms of action and other considerations for their advanced development. Front. Immunol. 13, 752065 (2022).","journal-title":"Front. Immunol."},{"key":"54129_CR59","doi-asserted-by":"publisher","first-page":"2804","DOI":"10.3390\/molecules24152804","volume":"24","author":"B Musielak","year":"2019","unstructured":"Musielak, B. et al. CA-170\u2013a potent small-molecule PD-L1 inhibitor or not? Molecules 24, 2804 (2019).","journal-title":"Molecules"},{"key":"54129_CR60","doi-asserted-by":"publisher","first-page":"274","DOI":"10.1007\/s00894-018-3788-3","volume":"24","author":"H Kalhor","year":"2018","unstructured":"Kalhor, H. et al. Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches. J. Mol. Model. 24, 274 (2018).","journal-title":"J. Mol. Model."},{"key":"54129_CR61","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1159\/000078629","volume":"72","author":"MII Wahed","year":"2004","unstructured":"Wahed, M. I. I. et al. Effects of pranidipine, a novel calcium channel antagonist, on the progression of left ventricular dysfunction and remodeling in rats with heart failure. Pharmacology 72, 26\u201332 (2004).","journal-title":"Pharmacology"},{"key":"54129_CR62","doi-asserted-by":"publisher","first-page":"539261","DOI":"10.3389\/fphar.2020.539261","volume":"11","author":"X Pan","year":"2021","unstructured":"Pan, X. et al. Dihydropyridine calcium channel blockers suppress the transcription of PD-L1 by inhibiting the activation of STAT1. Front. Pharmacol. 11, 539261 (2021).","journal-title":"Front. Pharmacol."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-54129-4","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-54129-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-54129-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T14:03:26Z","timestamp":1784556206000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-54129-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,5]]},"references-count":62,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["54129"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-54129-4","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,5]]},"assertion":[{"value":"30 January 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"18 May 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 June 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"22689"}}