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Due to the emergence of drug resistance and limited management options, there is need to develop additional effective inhibitors for schistosomiasis. In view of this, quantitative structure-activity relationship studies, molecular docking, molecular dynamics simulations, drug-likeness and pharmacokinetics predictions were applied to 39 <jats:italic>Schistosoma mansoni<\/jats:italic> Thioredoxin Glutathione Reductase (SmTGR) inhibitors. The chosen QSAR model demonstrated robust statistical parameters, including an R<jats:sup>2<\/jats:sup> of 0.798, R<jats:sup>2<\/jats:sup><jats:sub>adj<\/jats:sub> of 0.767, Q<jats:sup>2<\/jats:sup>cv of 0.681, LOF of 0.930, R<jats:sup>2<\/jats:sup><jats:sub>test<\/jats:sub> of 0.776, and cR<jats:sup>2<\/jats:sup>p of 0.746, confirming its reliability. The most active derivative (compound <jats:bold>40<\/jats:bold>) was identified as a lead candidate for the development of new potential non-covalent inhibitors through ligand-based design. Subsequently, 12 novel compounds (<jats:bold>40a-40l<\/jats:bold>) were designed with enhanced anti-schistosomiasis activity and binding affinity. Molecular docking studies revealed strong and stable interactions, including hydrogen bonding, between the designed compounds and the target receptor. Molecular dynamics simulations over 100 nanoseconds and MM-PBSA free binding energy (\u0394G<jats:sub>bind<\/jats:sub>) calculations validated the stability of the two best-designed molecules. Furthermore, drug-likeness and pharmacokinetics prediction analyses affirmed the potential of these designed compounds, suggesting their promise as innovative agents for the treatment of schistosomiasis.<\/jats:p>","DOI":"10.1371\/journal.pone.0302390","type":"journal-article","created":{"date-parts":[[2024,6,26]],"date-time":"2024-06-26T17:42:04Z","timestamp":1719423724000},"page":"e0302390","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":26,"title":["Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions"],"prefix":"10.1371","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-9261-4641","authenticated-orcid":true,"given":"Saudatu Chinade","family":"Ja\u2019afaru","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adamu","family":"Uzairu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8613-6539","authenticated-orcid":true,"given":"Imren","family":"Bayil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammed Sani","family":"Sallau","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"George Iloegbulam","family":"Ndukwe","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Tukur","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2954-3215","authenticated-orcid":true,"given":"Abu Tayab","family":"Moin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A. 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