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SphK1 has received attention because of its involvement in varying types of cancer and inflammatory diseases such as rheumatoid arthritis, diabetes, renal fibrosis, pulmonary fibrosis, asthma, and neurodegenerative disorders. In the malignancies of breast, lung, uterus, ovary, kidney, and leukemia, overexpression of SphK1 has been reported and thus considered as a potential drug target. In this study, we have performed virtual high-throughput screening of \u223c90,000 natural products from the ZINC database to find potential SphK1-inhibitors. Initially, the hits were selected by applying absorption, distribution, metabolism, excretion, and toxicity properties, Lipinski\u2019s rule, and PAINS filters. Further, docking analysis was performed to estimate the binding affinities and specificity to find safe and effective preclinical leads against SphK1. Two compounds, ZINC05434006 and ZINC04260971, bearing appreciable binding affinity and SphK1 selectivity were selected for 100 ns molecular dynamics (MD) simulations under explicit water conditions. The all-atom MD simulation results suggested that the ZINC05434006 and ZINC04260971 binding induces a slight structural change and stabilizes the SphK1 structure. In conclusion, we propose natural compounds, ZINC05434006 and ZINC04260971, as potential inhibitors of SphK1, which may be further exploited as potential leads to develop effective therapeutics against SphK1-associated diseases including cancer after in vitro and in vivo validations.<\/jats:p>","DOI":"10.1021\/acsomega.0c01511","type":"journal-article","created":{"date-parts":[[2020,6,8]],"date-time":"2020-06-08T15:35:41Z","timestamp":1591630541000},"page":"14720-14729","source":"Crossref","is-referenced-by-count":55,"title":["Identification of Sphingosine Kinase-1 Inhibitors\nfrom Bioactive Natural Products Targeting Cancer Therapy"],"prefix":"10.1021","volume":"5","author":[{"given":"Deeba Shamim","family":"Jairajpuri","sequence":"first","affiliation":[{"name":"Arabian Gulf University , , P.O. Box 22971, ,","place":["Manama, Bahrain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Taj","family":"Mohammad","sequence":"additional","affiliation":[{"name":"Jamia Millia Islamia , , Jamia Nagar , ,","place":["New Delhi, India, 110025"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kirtika","family":"Adhikari","sequence":"additional","affiliation":[{"name":"Jamia Millia Islamia , , Jamia Nagar , ,","place":["New Delhi, India, 110025"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Preeti","family":"Gupta","sequence":"additional","affiliation":[{"name":"Jamia Millia Islamia , , Jamia Nagar , ,","place":["New Delhi, India, 110025"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gulam Mustafa","family":"Hasan","sequence":"additional","affiliation":[{"name":"Prince Sattam Bin Abdulaziz University , , P.O. Box 173, ,","place":["Al-Kharj, Saudi Arabia, 11942"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed F.","family":"Alajmi","sequence":"additional","affiliation":[{"name":"King Saud University , , ,","place":["Riyadh, Saudi Arabia, 11451"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Tabish","family":"Rehman","sequence":"additional","affiliation":[{"name":"King Saud University , , ,","place":["Riyadh, Saudi Arabia, 11451"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Afzal","family":"Hussain","sequence":"additional","affiliation":[{"name":"King Saud University , , ,","place":["Riyadh, Saudi Arabia, 11451"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3663-4940","authenticated-orcid":true,"given":"Md. 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