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The long-term use of khat\ncan induce many major health outcomes, which may be serious and irreversible.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>Prolonged use of khat constituents has been associated with different types of cancers such\nas prostatic, breast and ovarian cancer. However, it has been very difficult to identify the molecular\ntargets involved in khat carcinogenesis that interact with the Khat constituents by in vitro\/in vivo\nexperimental tools.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>In silico tools were used to predict potential targets involved in the carcinogenesis of khat.\nPass on-line prediction server was used for the prediction of a potential molecular target for khat constituents.\nMolecular Dynamics simulation and MM-GBSA calculation of the predicted target were\ncarried out.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>Molecular Dynamics simulation and MM-GBSA calculation revealed that among khat constituents,\n\u03b2-sitosterol showed a high binding affinity towards 17\u03b2-HSD5. On the other hand, this\nstudy highlights for the first time some new interactions, which were observed in the case of cathine,\ncathinone and nerol during the simulation.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p> In silico molecular dynamic simulation tools were used for the first time to investigate\nthe molecular mechanism of widely used leaves of psychoactive khat (Catha edulis) constituent. The\npresent study provides deep insight to understand the effect of khat constituents involved in the impairment\nof the reproductive system and its binding to 17\u03b2-HSD5. ADMET profiling also suggested\nthat few khat constituents do not fulfill the requirements of the Lipinski rule of five i.e. poor absorption\nand blood-brain barrier impermeability.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573406416666201005142522","type":"journal-article","created":{"date-parts":[[2020,10,6]],"date-time":"2020-10-06T05:41:49Z","timestamp":1601962909000},"page":"418-428","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring the Molecular Mechanisms of 17\u03b2-HSD5-induced Carcinogenicity of Catha edulis via Molecular Modeling Approach"],"prefix":"10.2174","volume":"17","author":[{"given":"Maria","family":"Saeed","sequence":"first","affiliation":[{"name":"Dr. Pajwani Center for Molecular Medicine and Drug Research, ICCBS, University of Karachi, Karachi-75270,Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sajda","family":"Ashraf","sequence":"additional","affiliation":[{"name":"Dr. Pajwani Center for Molecular Medicine and Drug Research, ICCBS, University of Karachi, Karachi-75270,Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rashad","family":"Alsanosi","sequence":"additional","affiliation":[{"name":"Substance Abuse and Toxicology Research Centre, Jazan University, P.O. 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