{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T22:38:54Z","timestamp":1788907134083,"version":"build-2803163510"},"reference-count":44,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2023,11,1]],"date-time":"2023-11-01T00:00:00Z","timestamp":1698796800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003725","name":"Ministry of Education","doi-asserted-by":"publisher","award":["2020R1A6A1A03044512"],"award-info":[{"award-number":["2020R1A6A1A03044512"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Life"],"abstract":"<jats:p>Androgenic alopecia (AGA) is a dermatological disease with psychosocial consequences for those who experience hair loss. AGA is linked to an increase in androgen levels caused by an excess of dihydrotestosterone in blood capillaries produced from testosterone by 5\u03b1-reductase type II (5\u03b1R2), which is expressed in scalp hair follicles; 5\u03b1R2 activity and dihydrotestosterone levels are elevated in balding scalps. The diverse health benefits of flavonoids have been widely reported in epidemiological studies, and research interest continues to increase. In this study, a virtual screening approach was used to identify compounds that interact with active site residues of 5\u03b1R2 by screening a library containing 241 flavonoid compounds. Here, we report two potent flavonoid compounds, eriocitrin and silymarin, that interacted strongly with 5\u03b1R2, with binding energies of \u221212.1 and \u221211.7 kcal\/mol, respectively, which were more significant than those of the control, finasteride (\u221211.2 kcal\/mol). Molecular dynamic simulations (200 ns) were used to optimize the interactions between compounds and 5\u03b1R2 and revealed that the interaction of eriocitrin and silymarin with 5\u03b1R2 was stable. The study shows that eriocitrin and silymarin provide developmental bases for novel 5\u03b1R2 inhibitors for the management of AGA.<\/jats:p>","DOI":"10.3390\/life13112152","type":"journal-article","created":{"date-parts":[[2023,11,1]],"date-time":"2023-11-01T11:51:43Z","timestamp":1698839503000},"page":"2152","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Virtual Insights into Natural Compounds as Potential 5\u03b1-Reductase Type II Inhibitors: A Structure-Based Screening and Molecular Dynamics Simulation Study"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7489-2393","authenticated-orcid":false,"given":"Sibhghatulla","family":"Shaikh","sequence":"first","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4724-5086","authenticated-orcid":false,"given":"Shahid","family":"Ali","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0375-8170","authenticated-orcid":false,"given":"Jeong Ho","family":"Lim","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1095-8445","authenticated-orcid":false,"given":"Khurshid","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ki Soo","family":"Han","sequence":"additional","affiliation":[{"name":"Neo Cremar Co., Ltd., Seoul 05702, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2496-0463","authenticated-orcid":false,"given":"Eun Ju","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Inho","family":"Choi","sequence":"additional","affiliation":[{"name":"Department of Medical Biotechnology, Yeungnam University, Gyeongsan 38541, Republic of Korea"},{"name":"Research Institute of Cell Culture, Yeungnam University, Gyeongsan 38541, Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,11,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Koch, S.L., Tridico, S.R., Bernard, B.A., Shriver, M.D., and Jablonski, N.G. 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