{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,18]],"date-time":"2026-04-18T17:42:47Z","timestamp":1776534167467,"version":"3.51.2"},"reference-count":55,"publisher":"MDPI AG","issue":"20","license":[{"start":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T00:00:00Z","timestamp":1760486400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deputy for Research and Innovation, Ministry of Education in Saudi Arabia","award":["RDO-2002"],"award-info":[{"award-number":["RDO-2002"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Glioblastoma (GB) is an aggressive brain cancer with high microvascular proliferation. The pathological angiogenesis leads to accelerated tumour invasion and diffused infiltration into the surrounding brain tissues, with a tragically short survival rate. Various transmembrane proteins, which are embedded on the glioblastoma cancer cell surface, interact with diverse extracellular ligands\/molecules present in the tumor micro-environment. These ligands play a crucial role in the development, progression, and therapeutic resistance. In the present study, we systematically screened multiple transmembrane protein receptors, and their extracellular ligands involved\/implicated in GB cancer cell progression. Additionally, we analyzed the homotypic and heterotypic protein associations within glioblastoma cancer cells to better understand their role in tumor development. Ten well-known and clinically approved GB cancer drugs were selected and retrieved from online databases for molecular docking analyses with extracellular proteins. Among the different ligands analyzed, computational analysis revealed a strong interaction between fibronectin (PDB ID: 3VI4) and the majority of GB surface receptors. Furthermore, molecular docking studies between GB-approved drugs and fibronectin demonstrated the strongest binding interaction with Irinotecan, followed by Etoposide, Vincristine, etc. In conclusion, identification of ligand-drugs interactions provides valuable insights into the mechanisms underlying GB cancer cell development and potential avenues for therapeutic inhibition strategies. Our study demonstrated that Irinotecan, Etoposide, and Vincristine exhibit strong binding interactions with fibronectin, effectively disrupting its interaction with surface receptor(s). Since fibronectin receptor interactions play a crucial role in GB tumor progression, these findings suggest that targeting fibronectin could present a promising strategy to inhibit GB cell proliferation and invasion.<\/jats:p>","DOI":"10.3390\/ijms262010038","type":"journal-article","created":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T14:04:02Z","timestamp":1760537042000},"page":"10038","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Molecular Docking and Simulation Analysis of Glioblastoma Cell Surface Receptors and Their Ligands: Identification of Inhibitory Drugs Targeting Fibronectin Ligand to Potentially Halt Glioblastoma Pathogenesis"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9089-9176","authenticated-orcid":false,"given":"Mohd Wajid Ali","family":"Khan","sequence":"first","affiliation":[{"name":"Department of Chemistry, College of Sciences, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"},{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0144-6517","authenticated-orcid":false,"given":"Mohammad Jahoor","family":"Alam","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Sciences, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0631-708X","authenticated-orcid":false,"given":"Subuhi","family":"Sherwani","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"},{"name":"Department of Biology, College of Sciences, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3443-9700","authenticated-orcid":false,"given":"Sultan","family":"Alouffi","sequence":"additional","affiliation":[{"name":"Department of Medical Laboratory Sciences, College of Applied Medical Sciences, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Khalid","family":"Al-Motair","sequence":"additional","affiliation":[{"name":"Medical and Diagnostic Research Center, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4770-7666","authenticated-orcid":false,"given":"Saif","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Basic Dental and Medical Sciences, College of Dentistry, University of Ha\u2019il, Ha\u2019il 2440, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shahper Nazeer","family":"Khan","sequence":"additional","affiliation":[{"name":"Interdisciplinary Nanotechnology Centre, Aligarh Muslim University, Aligarh 202002, UP, India"},{"name":"Integral Centre of Excellence for Interdisciplinary Research-4 (ICEIR-4), Department of Biosciences, Faculty of Science, Integral University, Lucknow 226026, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,10,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Khan, M., Sherwani, S., Khan, S., Alouffi, S., Alam, M., Al-Motair, K., and Khan, S. 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