{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:55:18Z","timestamp":1788224118385,"version":"build-2803163510"},"reference-count":57,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T00:00:00Z","timestamp":1667347200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Korea Basic Science Institute (National research Facilities and Equipment Center)","award":["2021R1A6C101A442"],"award-info":[{"award-number":["2021R1A6C101A442"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>Fibrosis is a hallmark of progressive kidney diseases. The overexpression of profibrotic cytokine, namely transforming growth factor \u03b2 (TGF-\u03b2) due to excessive inflammation and tissue damage, induces kidney fibrosis. The inhibition of TGF-\u03b2 signaling is markedly limited in experimental disease models. Targeting TGF-\u03b2 signaling, therefore, offers a prospective strategy for the management of kidney fibrosis. Presently, the marketed drugs have numerous side effects, but plant-derived compounds are relatively safer and more cost-effective. In this study, TGF\u03b2R-1 was targeted to identify the lead compounds among flavonoids using various computational approaches, such as ADME\/T (absorption, distribution, metabolism, and excretion\/toxicity) analysis, molecular docking, and molecular dynamics simulation. ADME\/T screening identified a total of 31 flavonoids with drug-like properties of 31 compounds, a total of 5 compounds showed a higher binding affinity to TGF\u03b2R-1, with Epicatechin, Fisetin, and Luteolin ranking at the top three (\u221213.58, \u221213.17, and \u221210.50 kcal\/mol, respectively), which are comparable to the control drug linagliptin (\u22129.074 kcal\/mol). The compounds also exhibited outstanding protein\u2013ligand interactions. The molecular dynamic simulations revealed a stable interaction of these compounds with the binding site of TGF\u03b2R-1. These findings indicate that flavonoids, particularly Epicatechin, Fisetin, and Luteolin, may compete with the ligand-binding site of TGF\u03b2R-1, suggesting that these compounds can be further evaluated for the development of potential therapeutics against kidney fibrosis. Further, in-vitro and in-vivo studies are recommended to support the current findings.<\/jats:p>","DOI":"10.3390\/life12111764","type":"journal-article","created":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T03:36:44Z","timestamp":1667360204000},"page":"1764","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":37,"title":["An In-Silico Identification of Potential Flavonoids against Kidney Fibrosis Targeting TGF\u03b2R-1"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9238-3149","authenticated-orcid":false,"given":"MD. Hasanur","family":"Rahman","sequence":"first","affiliation":[{"name":"ABEx Bio-Research Center, East Azampur, Dhaka 1230, Bangladesh"},{"name":"Department of Biotechnology and Genetic Engineering, Faculty of Life Sciences, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9766-756X","authenticated-orcid":false,"given":"Partha","family":"Biswas","sequence":"additional","affiliation":[{"name":"ABEx Bio-Research Center, East Azampur, Dhaka 1230, Bangladesh"},{"name":"Laboratory of Pharmaceutical Biotechnology and Bioinformatics, Department of Genetic Engineering and Biotechnology, Jashore University of Science and Technology, Jashore 7408, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3037-5113","authenticated-orcid":false,"given":"Dipta","family":"Dey","sequence":"additional","affiliation":[{"name":"ABEx Bio-Research Center, East Azampur, Dhaka 1230, Bangladesh"},{"name":"Department of Biochemistry and Molecular Biology, Faculty of Life Sciences, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6640-4495","authenticated-orcid":false,"given":"Md. Abdul","family":"Hannan","sequence":"additional","affiliation":[{"name":"ABEx Bio-Research Center, East Azampur, Dhaka 1230, Bangladesh"},{"name":"Department of Biochemistry and Molecular Biology, Bangladesh Agricultural University, Mymensingh 2202, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md.","family":"Sahabuddin","sequence":"additional","affiliation":[{"name":"Department of Biotechnology and Genetic Engineering, Faculty of Life Sciences, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0144-5875","authenticated-orcid":false,"given":"Yusha","family":"Araf","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, School of Life Sciences, Shahjalal University of Science and Technology, Sylhet 3114, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6256-3042","authenticated-orcid":false,"given":"Youngjoo","family":"Kwon","sequence":"additional","affiliation":[{"name":"Graduate School of Pharmaceutical Sciences, College of Pharmacy, Ewha Womans University, Seoul 03760, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3188-2272","authenticated-orcid":false,"given":"Talha Bin","family":"Emran","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh"},{"name":"Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka 1207, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1969-7883","authenticated-orcid":false,"given":"Md. Sarafat","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Biotechnology and Genetic Engineering, Faculty of Life Sciences, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2911-3255","authenticated-orcid":false,"given":"Md Jamal","family":"Uddin","sequence":"additional","affiliation":[{"name":"ABEx Bio-Research Center, East Azampur, Dhaka 1230, Bangladesh"},{"name":"Graduate School of Pharmaceutical Sciences, College of Pharmacy, Ewha Womans University, Seoul 03760, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"S46","DOI":"10.1053\/j.ajkd.2008.07.054","article-title":"CKD surveillance using laboratory data from the population-based National Health and Nutrition Examination Survey (NHANES)","volume":"53","author":"Castro","year":"2009","journal-title":"Am. 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