{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T17:36:04Z","timestamp":1767893764991,"version":"3.49.0"},"reference-count":71,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2023,11,13]],"date-time":"2023-11-13T00:00:00Z","timestamp":1699833600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100004242","name":"Princess Nourah Bint Abdulrahman University","doi-asserted-by":"publisher","award":["PNURSP2023R341"],"award-info":[{"award-number":["PNURSP2023R341"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J of Molecular Recognition"],"published-print":{"date-parts":[[2024,1]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Mitogen\u2010activated protein kinase 7 (MAPK7) is a serine\/threonine protein kinase that belongs to the MAPK family and plays a vital role in various cellular processes such as cell proliferation, differentiation, gene transcription, apoptosis, metabolism, and cell survival. The elevated expression of MAPK7 has been associated with the onset and progression of multiple aggressive tumors in humans, underscoring the potential of targeting MAPK7 pathways in therapeutic research. This pursuit holds promise for the advancement of anticancer drug development by developing potential MAPK7 inhibitors. To look for potential MAPK7 inhibitors, we exploited structure\u2010based virtual screening of natural products from the ZINC database. First, the Lipinski rule of five criteria was used to filter a large library of ~90,000 natural compounds, followed by ADMET and pan\u2010assay interference compounds (PAINS) filters. Then, top hits were chosen based on their strong binding affinity as determined by molecular docking. Further, interaction analysis was performed to find effective and specific compounds that can precisely bind to the binding pocket of MAPK7. Consequently, two compounds, ZINC12296700 and ZINC02123081, exhibited significant binding affinity and demonstrated excellent drug\u2010like properties. All\u2010atom molecular dynamics simulations for 200\u2009ns confirmed the stability of MAPK7\u2010ZINC12296700 and MAPK7\u2010ZINC02123081 docked complexes. According to the molecular mechanics Poisson\u2013Boltzmann surface area investigation, the binding affinities of both complexes were considerable. Overall, the result suggests that ZINC12296700 and ZINC02123081 might be used as promising leads to develop novel MAPK7 inhibitors. Since these compounds would interfere with the kinase activity of MAPK7, therefore, may be implemented to control cell growth and proliferation in cancer after required validations.<\/jats:p>","DOI":"10.1002\/jmr.3067","type":"journal-article","created":{"date-parts":[[2023,11,13]],"date-time":"2023-11-13T23:39:15Z","timestamp":1699918755000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Identification of <scp>mitogen\u2010activated<\/scp> protein kinase 7 inhibitors from natural products: Combined virtual screening and dynamic simulation studies"],"prefix":"10.1002","volume":"37","author":[{"given":"Bandar","family":"Alharbi","sequence":"first","affiliation":[{"name":"Department of Medical Laboratory Science, College of Applied Medical Sciences University of Hail  Hail Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lina I.","family":"Alnajjar","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Practice, College of Pharmacy Princess Nourah bint Abdulrahman University  Riyadh Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hassan H.","family":"Alhassan","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, College of Applied Medical Sciences Jouf University  Sakaka Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shama","family":"Khan","sequence":"additional","affiliation":[{"name":"South African Medical Research Council, Vaccines and Infectious Diseases Analytics Research Unit, Faculty of Health Science, School of Pathology University of the Witwatersrand  Johannesburg South Africa"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Talha","family":"Jawaid","sequence":"additional","affiliation":[{"name":"Department of Pharmacology, College of Medicine Al Imam Mohammad Ibn Saud Islamic University (IMSIU)  Riyadh Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bekhzod S.","family":"Abdullaev","sequence":"additional","affiliation":[{"name":"Department of Strategic Development, Innovation and Research New Uzbekistan University  Tashkent Uzbekistan"},{"name":"Department of Oncology, School of Medicine Central Asian University  Tashkent Uzbekistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nawaf","family":"Alshammari","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science University of Ha'il  Ha'il Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dharmendra Kumar","family":"Yadav","sequence":"additional","affiliation":[{"name":"College of Pharmacy Gachon University of Medicine and Science  Incheon South Korea"},{"name":"Arontier Co.  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