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CsSBAT models were built using tertiary structure modeling based on a bile acid transporter template (PDB ID: 3zuy and 4n7x) and were applied into AutoDock Vina for competitive docking simulation. First, potential compounds were identified from PubChem (holding more than 100,000 compounds) by applying three criteria: i) interacting more favorably with CsSBAT than with a human homolog, ii) intimate interaction to the inward- and outward-facing conformational states, iii) binding with CsSBAT preferably to natural bile acids. Second, two compounds were identified following the Lipinski\u2019s rule of five. Third, other two compounds of molecular weight higher than 500 Da (Mr &gt; 500 Da) were presumed to efficiently block the transporter via a feasible rational screening strategy. Of these candidates, compound 9806452 exhibited the least hepatotoxicity that may enhance drug-likeness properties.<\/jats:p>\n<\/jats:sec>\n<jats:sec id=\"sec003\">\n<jats:title>Conclusions<\/jats:title>\n<jats:p>It is proposed that compound 9806452 act as a potential inhibitor toward CsSBAT and further studies are warranted for drug development process against clonorchiasis.<\/jats:p>\n<\/jats:sec>","DOI":"10.1371\/journal.pntd.0010909","type":"journal-article","created":{"date-parts":[[2022,11,9]],"date-time":"2022-11-09T19:06:13Z","timestamp":1668020773000},"page":"e0010909","update-policy":"https:\/\/doi.org\/10.1371\/journal.pntd.corrections_policy","source":"Crossref","is-referenced-by-count":3,"title":["Structure-based virtual screening and molecular dynamics of potential inhibitors targeting sodium-bile acid co-transporter of carcinogenic liver fluke Clonorchis sinensis"],"prefix":"10.1371","volume":"16","author":[{"given":"Won Gi","family":"Yoo","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fuhong","family":"Dai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jhang Ho","family":"Pak","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sung-Jong","family":"Hong","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5331-7560","authenticated-orcid":true,"given":"Jin-Ho","family":"Song","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2022,11,9]]},"reference":[{"issue":"10","key":"pntd.0010909.ref001","doi-asserted-by":"crossref","first-page":"1296","DOI":"10.1017\/S0031182022000798","article-title":"Current status of Clonorchis sinensis and clonorchiasis in Korea: epidemiological perspectives integrating the data from human and intermediate hosts","volume":"149","author":"WG Yoo","year":"2022","journal-title":"Parasitology"},{"key":"pntd.0010909.ref002","first-page":"1","article-title":"Schistosomes, liver flukes and Helicobacter pylori","volume":"61","year":"1994","journal-title":"IARC Monogr Eval Carcinog Risks Hum"},{"issue":"2","key":"pntd.0010909.ref003","doi-asserted-by":"crossref","first-page":"e601","DOI":"10.1371\/journal.pntd.0000601","article-title":"Effect of control strategies on prevalence, incidence and re-infection of clonorchiasis in endemic areas of China.","volume":"4","author":"MH Choi","year":"2010","journal-title":"PLoS Negl Trop Dis"},{"issue":"12","key":"pntd.0010909.ref004","doi-asserted-by":"crossref","first-page":"814","DOI":"10.1046\/j.1365-3156.1999.00499.x","article-title":"Little effect of praziquantel or artemisinin on clonorchiasis in Northern Vietnam. 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