{"entity": "journal", "iuid": "84db2c5019c14d878baf077683720d98", "timestamp": "2026-08-28T00:38:23.766Z", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/journal/J%20Biomol%20Struct%20Dyn.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/journal/J%20Biomol%20Struct%20Dyn"}}, "title": "J Biomol Struct Dyn", "issn": "1538-0254", "issn-l": null, "publications_count": 2, "publications": [{"entity": "publication", "iuid": "4d2bbb31ef7e47b290f5afd8eb1382ab", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/4d2bbb31ef7e47b290f5afd8eb1382ab.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/4d2bbb31ef7e47b290f5afd8eb1382ab"}}, "title": "Computational exploration of FOXM1 inhibitors for glioblastoma: an integrated virtual screening and molecular dynamics simulation study.", "authors": [{"family": "Swati", "given": "Kumari", "initials": "K"}, {"family": "Varma", "given": "Sudhir Rama", "initials": "SR"}, {"family": "Parameswari", "given": "R P", "initials": "RP"}, {"family": "Panda", "given": "Siva Prasad", "initials": "SP"}, {"family": "Agrawal", "given": "Mohit", "initials": "M"}, {"family": "Prakash", "given": "Anand", "initials": "A"}, {"family": "Kumar", "given": "Dhruv", "initials": "D"}, {"family": "Agarwal", "given": "Prasoon", "initials": "P"}], "type": "journal article", "published": "2025-07-00", "journal": {"title": "J Biomol Struct Dyn", "issn": "1538-0254", "volume": "43", "issue": "10", "pages": "5199-5217", "issn-l": null}, "abstract": "In this study, a comprehensive investigation of a set of phytochemicals to identify potential inhibitors for the Forkhead box protein M1 (FOXM1) was conducted. FOXM1 is overexpressed in glioblastoma (GBM) cells and plays a crucial role in cell cycle progression, proliferation, and invasion. FOXM1 inhibitors have shown promising results in preclinical studies, and ongoing clinical trials are assessing their efficacy in GBM patients. However, there are limited studies on the identification of novel compounds against this attractive therapeutic target. To address this, the NPACT database containing 1,574 phytochemicals was used, employing a hierarchical multistep docking approach, followed by an estimation of relative binding free energy. By fixing user-defined XP-dock and MM-GBSA cut-off scores of -6.096 and -37.881 kcal/mol, the chemical space was further narrowed. Through exhaustive analysis of molecular binding interactions and various pharmacokinetics profiles, we identified four compounds, namely NPACT00002, NPACT01454, NPACT00856, and NPACT01417, as potential FOXM1 inhibitors. To assess the stability of protein-ligand binding in dynamic conditions, 100 ns Molecular dynamics (MD) simulations studies were performed. Furthermore, Molecular mechanics with generalized Born and surface area solvation (MM-GBSA) based binding free energy estimations of the entire simulation trajectories revealed a strong binding affinity of all identified compounds towards FOXM1, surpassing that of the control drug Troglitazone. Based on extensively studied multistep docking approaches, we propose that these molecules hold promise as FOXM1 inhibitors for potential therapeutic applications in GBM. However, experimental validation will be necessary to confirm their efficacy as targeted therapies.", "doi": "10.1080/07391102.2024.2308772", "pmid": "38305824", "labels": [], "xrefs": [], "notes": [], "created": "2026-08-21T12:04:45.347Z", "modified": "2026-08-21T12:04:45.362Z"}, {"entity": "publication", "iuid": "415292e4b69147b9b276029f2e02da3b", "links": {"self": {"href": "https://publications-affiliated.scilifelab.se/publication/415292e4b69147b9b276029f2e02da3b.json"}, "display": {"href": "https://publications-affiliated.scilifelab.se/publication/415292e4b69147b9b276029f2e02da3b"}}, "title": "Theoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry.", "authors": [{"family": "Mollazadeh", "given": "Shirin", "initials": "S"}, {"family": "Hadizadeh", "given": "Farzin", "initials": "F", "orcid": "0000-0002-7680-8191", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/705de66c147e409792f22402645c7cca.json"}}, {"family": "Ferreira", "given": "Ricardo J", "initials": "RJ", "orcid": "0000-0003-2590-8229", "researcher": {"href": "https://publications-affiliated.scilifelab.se/researcher/e914a4abf07c44d8b110d598337f5c54.json"}}], "type": "journal article", "published": "2021-08-00", "journal": {"title": "J Biomol Struct Dyn", "issn": "1538-0254", "volume": "39", "issue": "13", "pages": "4752-4763", "issn-l": null}, "abstract": "P-glycoprotein (P-gp) is a key efflux pump involved in cellular multidrug resistance (MDR), lowering the concentration of many anticancer drugs in tumor cells by pumping them into the extracellular milieu. While previous studies identified 1,4-dihydropyridines (DHP) as putative P-gp allosteric inhibitors, none reported the effect of stereochemistry on the ability of DHPs to bind P-gp. In the present study both symmetric (1) and asymmetric (2 R,S) DHPs were designed as P-gp inhibitors and, after biological evaluation, molecular docking and molecular dynamics simulation (MD) studies were performed to gain insights on how both scaffolds interact with P-gp. The results were thoroughly analyzed i) to evaluate the role of the different substituents and ii) to assess how stereochemistry may affect binding of DHPs to P-gp. Our results suggest that both the substitution pattern and stereochemistry may have a significant impact not only in drug binding but also on membrane permeation/accumulation, thus compromising in which site the DHPs may exert their effect as P-gp efflux inhibitors. Therefore, it is our conclusion that the stereochemistry cannot be neglected during the development of novel 1,4-dihydropyridine derivatives.Communicated by Ramaswamy H. Sarma.", "doi": "10.1080/07391102.2020.1780942", "pmid": "32573349", "labels": [], "xrefs": [], "notes": [], "created": "2026-08-21T12:04:43.183Z", "modified": "2026-08-21T12:04:43.317Z"}], "created": "2026-08-21T12:04:43.271Z", "modified": "2026-08-21T12:04:43.271Z"}