{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T16:20:50Z","timestamp":1787847650162,"version":"build-2784847793"},"reference-count":29,"publisher":"Ovid Technologies (Wolters Kluwer Health)","issue":"2","content-domain":{"domain":["lww.com","ovid.com"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,4]]},"abstract":"<jats:sec>\n                    <jats:title>ABSTRACT<\/jats:title>\n                    <jats:p>\n                      Alopecia is a condition in which some or all of the hair from the scalp is lost. One recent preventative measure is the inhibition of the enzyme 5-\u03b1-reductase. Inhibition of the enzyme 5-\u03b1-reductase converts circulating testosterone to its more potent metabolite, dihydrotestosterone. Ethnobotically,\n                      <jats:italic toggle=\"yes\">Merremia peltata<\/jats:italic>\n                      is used as a baldness medicine by utilising compounds contained within the leaves. This research aimed to test activity of 18 known compounds contained within\n                      <jats:italic toggle=\"yes\">M. peltata<\/jats:italic>\n                      ) as anti-alopecia. Activity was based on their interaction with the androgen receptor (PDB code 4K7a) using molecular docking and ADME-Tox prediction. The stages of research performed were: preparation of androgen protein structure databases; preparation and optimization of three-dimensional structures of compounds using ChemDraw 8.0; molecular docking to the androgen receptor protein using Autodock 1.5.6.; and ADME-Tox prediction using the pkCSM tool. The following test compounds had strong bond energies (\u0394G): compound 16 (olean-12-en-3beta-ol, cinnamate)-7.71 kcal\/mol, compound 17 (alpha-amyrine)-6.34 kcal\/mol, and Finasteride-6.03 kcal\/mol. Interestingly, the \u0394G of compound 16 (olean-12-en-3beta-ol, cinnamate) is better than of minoxidil (-4.8 kcal\/mol) and also to gold-standard treatment compound, finasteride. ADME-Tox prediction for compound 16 showed favorable results in several metrics such as skin permeability, absorption, and distribution. Compound 16 (olean-12-en-3beta-ol, cinnamate) is therefore a potential androgen receptor antagonist and may be beneficial in the treatment of alopecia.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.4103\/japtr.japtr_222_20","type":"journal-article","created":{"date-parts":[[2021,4,26]],"date-time":"2021-04-26T07:33:55Z","timestamp":1619422435000},"page":"132-139","update-policy":"https:\/\/doi.org\/10.1097\/lww.0000000000001000","source":"Crossref","is-referenced-by-count":25,"title":["Molecular docking studies and ADME-Tox prediction of phytocompounds from Merremia peltata as a potential anti-alopecia treatment"],"prefix":"10.4103","volume":"12","author":[{"given":"Syawal","family":"Abdurrahman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruslin","family":"Ruslin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aliya Nur","family":"Hasanah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Resmi","family":"Mustarichie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"276","reference":[{"key":"R1-5-20240903","first-page":"42","article-title":"Comparison of anti-dandruff activity of synthetic shampoos and crude plant extracts on dandruff causing isolates","volume":"4","author":"Obasi","year":"2018","journal-title":"J Biotechnol Biochem"},{"key":"R2-5-20240903","doi-asserted-by":"crossref","first-page":"246","DOI":"10.19046\/abp.v02i06.01","article-title":"Alopecia and the herbal drugs: An overview of the current status","volume":"2","author":"Semwal","year":"2015","journal-title":"Adv Biomed Pharm"},{"key":"R3-5-20240903","doi-asserted-by":"crossref","first-page":"1","DOI":"10.5826\/dpc.0701a01","article-title":"Diet and hair loss: Effects of nutrient deficiency and supplement use","volume":"7","author":"Guo","year":"2017","journal-title":"Dermatol Pract Concept"},{"key":"R4-5-20240903","doi-asserted-by":"crossref","first-page":"4672","DOI":"10.1021\/cr050266u","article-title":"Perspectives on chemistry and therapeutic applications of Locked Nucleic Acid (LNA)","volume":"107","author":"Kaur","year":"2007","journal-title":"Chem Rev"},{"key":"R5-5-20240903","first-page":"101","article-title":"Identification and determination of traditional medicinal plants in southeast Sulawesi community at Prof. Arboretum. 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