{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,13]],"date-time":"2026-09-13T07:15:23Z","timestamp":1789283723669,"version":"build-2803163510"},"reference-count":110,"publisher":"Portland Press Ltd.","issue":"3","license":[{"start":{"date-parts":[[2022,3,29]],"date-time":"2022-03-29T00:00:00Z","timestamp":1648512000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["portlandpress.com"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,3,31]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Farnesoid X receptor (FXR) modulates the expression of genes involved in lipid and carbohydrate homeostasis and inflammatory processes. This nuclear receptor is likely a tumor suppressor in several cancers, but its molecular mechanism of suppression is still under study. Several studies reported that FXR agonism increases the survival of colorectal, biliary tract, and liver cancer patients. In addition, FXR expression was shown to be down-regulated in many diseases such as obesity, irritable bowel syndrome, glomerular inflammation, diabetes, proteinuria, and ulcerative colitis. Therefore, development of novel FXR agonists may have significant potential in the prevention and treatment of these diseases. In this scenario, computer-aided drug design procedures can be resourcefully applied for the rapid identification of promising drug candidates. In the present study, we applied the molecular docking method in conjunction with molecular dynamics (MD) simulations to find out potential agonists for FXR based on structural similarity with the drug that is currently used as FXR agonist, obeticholic acid. Our results showed that alvimopan and montelukast could be used as potent FXR activators and outperform the binding affinity of obeticholic acid by forming stable conformation with the protein in silico. However, further investigational studies and validations of the selected drugs are essential to figure out their suitability for preclinical and clinical trials.<\/jats:p>","DOI":"10.1042\/bsr20212791","type":"journal-article","created":{"date-parts":[[2022,3,29]],"date-time":"2022-03-29T05:18:05Z","timestamp":1648531085000},"update-policy":"https:\/\/doi.org\/10.1042\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Repurposing FDA-approved drugs as FXR agonists: a structure based\n                    <i>in silico<\/i>\n                    pharmacological study"],"prefix":"10.1042","volume":"43","author":[{"given":"Sandra","family":"Jose","sequence":"first","affiliation":[{"name":"1Cancer Biology Laboratory, Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT) Guwahati, Guwahati, Assam 781039, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sreevidya\u00a0S.","family":"Devi","sequence":"additional","affiliation":[{"name":"1Cancer Biology Laboratory, Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT) Guwahati, Guwahati, Assam 781039, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anjana","family":"Sajeev","sequence":"additional","affiliation":[{"name":"1Cancer Biology Laboratory, Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT) Guwahati, Guwahati, Assam 781039, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sosmitha","family":"Girisa","sequence":"additional","affiliation":[{"name":"1Cancer Biology Laboratory, Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT) Guwahati, Guwahati, Assam 781039, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed\u00a0S.","family":"Alqahtani","sequence":"additional","affiliation":[{"name":"2Radiological Sciences Department, College of Applied Medical Sciences, King Khalid University, Abha 61421, Saudi Arabia"},{"name":"3BioImaging Unit, Space Research Centre, Michael Atiyah Building, University of Leicester, Leicester, LE1 7RH, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Abbas","sequence":"additional","affiliation":[{"name":"4Electrical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Saudi Arabia"},{"name":"5Computers and Communications Department, College of Engineering, Delta University for Science and Technology, Gamasa 35712, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulrahman","family":"Alshammari","sequence":"additional","affiliation":[{"name":"6Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Post Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8677-8475","authenticated-orcid":false,"given":"Gautam","family":"Sethi","sequence":"additional","affiliation":[{"name":"7Department of Pharmacology, Yong Loo Lin School of Medicine, National University of Singapore, Singapore"},{"name":"8NUS Centre for Cancer Research (N2CR), Yong Loo Lin School of Medicine, National University of Singapore, Singapore"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ajaikumar\u00a0B.","family":"Kunnumakkara","sequence":"additional","affiliation":[{"name":"1Cancer Biology Laboratory, Department of Biosciences and Bioengineering, Indian Institute of Technology (IIT) Guwahati, Guwahati, Assam 781039, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"288","published-online":{"date-parts":[[2023,3,1]]},"reference":[{"key":"2023030108282862800_","doi-asserted-by":"publisher","first-page":"1023","DOI":"10.1002\/hep.24148","article-title":"Nuclear receptors in liver disease","volume":"53","author":"Wagner","year":"2011","journal-title":"Hepatology"},{"key":"2023030108282862800_","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1007\/s00011-014-0780-y","article-title":"Role of farnesoid X receptor in inflammation and resolution","volume":"64","author":"Shaik","year":"2015","journal-title":"Inflamm. 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