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A rigorous review identified 33 pharmacologically validated species (20 families) and curated 94 phytochemicals selected according to reported abundance, recurrence in phytochemical studies, and relevance to documented sexual\u2010health bioactivities. Docking against PDE5, androgen receptor (AR), estrogen receptor\u2010alpha (ER\u03b1), and aromatase highlighted top\u2010scoring representatives: lutein (PDE5, \u221210.6\u2009kcal\/mol), baicalein (AR, \u22129.5\u2009kcal\/mol), liquiritigenin (ER\u03b1, \u22129.2\u2009kcal\/mol), and procyanidins\/diosgenin (aromatase, \u22129.7\u2009kcal\/mol). The best\u2010ranked ligand for each protein was examined to describe interaction fingerprints involving hydrogen\u2010bond anchoring, hydrophobic packing, and \u03c0\u2010mediated stabilization. Because docking scores alone are insufficient to infer biological activity, the two endocrine hits with favorable docking and acceptable developability profiles, liquiritigenin\u2010ER\u03b1 and baicalein\u2010AR, were further evaluated by 200\u2009ns MD simulations and MM\/GBSA calculations using 100 snapshots from the equilibrated 175\u2013200\u2009ns window. These analyses supported time\u2010dependent complex stability and favorable predicted binding free energies. SwissADME and ADMET\u2010AI profiling indicated that many candidates occupy a drug\u2010like physicochemical range, but also flagged important solubility and formulation constraints for highly lipophilic or highly polar chemotypes. Overall, the results provide computational hypotheses for prioritizing Moroccan aphrodisiac phytochemicals; experimental validation through enzyme inhibition assays, receptor\/cell\u2010based studies, and pharmacokinetic\/safety testing is required before pharmacological or clinical conclusions can be drawn.<\/jats:p>","DOI":"10.1002\/fsn3.71927","type":"journal-article","created":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T04:11:36Z","timestamp":1779682296000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Multi\u2010Target Mechanisms of Moroccan Aphrodisiac Plants: An Integrative Computational and Phytochemical Investigation"],"prefix":"10.1002","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5442-6814","authenticated-orcid":false,"given":"Amal","family":"Elrherabi","sequence":"first","affiliation":[{"name":"Pharmacology Unit, Laboratory of Bioresources, Biotechnology, Ethnopharmacology, Faculty of Medicine and Pharmacy Mohammed First University  Oujda Morocco"},{"name":"TBC Laboratories, Department of Pharmacy, UFR3S University of Lille  Lille Cedex France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-9407-7576","authenticated-orcid":false,"given":"Oussama","family":"Khibech","sequence":"additional","affiliation":[{"name":"Laboratory of Applied Chemistry and Environment, Faculty of Science Mohammed First University  Oujda Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9944-811X","authenticated-orcid":false,"given":"Mohamed","family":"Bouhrim","sequence":"additional","affiliation":[{"name":"TBC Laboratories, Department of Pharmacy, UFR3S University of Lille  Lille Cedex France"},{"name":"Biological Engineering Laboratory, Faculty of Sciences and Techniques Sultan Moulay Slimane University  Beni Mellal Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelouahid","family":"Laftouhi","sequence":"additional","affiliation":[{"name":"Laboratory of Electrochemistry, Modeling and Environment Engineering (LIEME), Faculty of Sciences Fes Sidi Mohamed Ben Abdellah University  Fes Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelaaty A.","family":"Shahat","sequence":"additional","affiliation":[{"name":"Department of Pharmacognosy, College of Pharmacy King Saud University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdullah R.","family":"Alanzi","sequence":"additional","affiliation":[{"name":"Center for Research on Medicinal, Aromatic, and Poisonous Plants, DSR King Saud University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4502-9507","authenticated-orcid":false,"given":"Rashed N.","family":"Herqash","sequence":"additional","affiliation":[{"name":"Center for Research on Medicinal, Aromatic, and Poisonous Plants, DSR King Saud University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joe Miantezila","family":"Basilua","sequence":"additional","affiliation":[{"name":"Department of Biostatistics and Mathematics, Faculty of Pharmacy Paris Cit\u00e9 University  Paris France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Bnouham","sequence":"additional","affiliation":[{"name":"Pharmacology Unit, Laboratory of Bioresources, Biotechnology, Ethnopharmacology, Faculty of Medicine and Pharmacy Mohammed First University  Oujda Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,24]]},"reference":[{"key":"e_1_2_10_2_1","first-page":"1","volume-title":"In Silico and In\u00a0Vitro Evaluation of N \u2010Heterocyclic Derivatives as Antimicrobials: ADMET Analysis, SAR, and Molecular Docking","author":"Abbaoui Z.","year":"2025"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s40203-025-00445-y"},{"issue":"6","key":"e_1_2_10_4_1","first-page":"2595","article-title":"Fennel Fortified Diet: New Perspective With Regard to Fertility and Sex Hormones","volume":"33","author":"Abbas A.","year":"2020","journal-title":"Pakistan Journal of Pharmaceutical Sciences"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1111\/jfbc.14310"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2025.140928"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/tox.22669"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1177\/03915603241273882"},{"issue":"2","key":"e_1_2_10_9_1","first-page":"1","article-title":"Effects of \n                     Coriandrum sativum\n                   on the Spermatogenesis of Rat Testis: Histological and Morphometrical Studies","volume":"14","author":"Abdul\u2010Wahaab I. 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