{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T05:50:23Z","timestamp":1778133023245,"version":"3.51.4"},"reference-count":13,"publisher":"Hindawi Limited","license":[{"start":{"date-parts":[[2016,4,10]],"date-time":"2016-04-10T00:00:00Z","timestamp":1460246400000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Science and Engineering Research Board, New Delhi, India","award":["SR\/FT\/LS\/-206\/2009"],"award-info":[{"award-number":["SR\/FT\/LS\/-206\/2009"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Advances in Bioinformatics"],"published-print":{"date-parts":[[2016,4,10]]},"abstract":"<jats:p>Amyloidogenic pathway in Alzheimer\u2019s disease (AD) involves breakdown of APP by <jats:italic>\u03b2<\/jats:italic>-secretase followed by <jats:italic>\u03b3<\/jats:italic>-secretase and results in formation of amyloid beta plaque. <jats:italic>\u03b2<\/jats:italic>-secretase has been a promising target for developing novel anti-Alzheimer drugs. To test different molecules for this purpose, test ligands like acylguanidine 7a, rosiglitazone, pioglitazone, and tartaric acid were docked against our target protein <jats:italic>\u03b2<\/jats:italic>-secretase enzyme retrieved from Protein Data Bank, considering MK-8931 (phase III trial, Merck) as the positive control. Docking revealed that, with respect to their free binding energy, acylguanidine 7a has the lowest binding energy followed by MK-8931 and pioglitazone and binds significantly to <jats:italic>\u03b2<\/jats:italic>-secretase.<jats:italic> In silico<\/jats:italic> ADMET predictions revealed that except tartaric acid all other compounds had minimal toxic effects and had good absorption as well as solubility characteristics. These compounds may serve as potential lead compound for developing new anti-Alzheimer drug.<\/jats:p>","DOI":"10.1155\/2016\/9258578","type":"journal-article","created":{"date-parts":[[2016,4,10]],"date-time":"2016-04-10T21:01:28Z","timestamp":1460322088000},"page":"1-6","source":"Crossref","is-referenced-by-count":107,"title":["Molecular Docking and<i> In Silico<\/i> ADMET Study Reveals Acylguanidine 7a as a Potential Inhibitor of <i>\u03b2<\/i>-Secretase"],"prefix":"10.1155","volume":"2016","author":[{"given":"Chaluveelaveedu Murleedharan","family":"Nisha","sequence":"first","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ashwini","family":"Kumar","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Prateek","family":"Nair","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nityasha","family":"Gupta","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chitrangda","family":"Silakari","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Timir","family":"Tripathi","sequence":"additional","affiliation":[{"name":"Molecular and Structural Biophysics Laboratory, Department of Biochemistry, North Eastern Hill University, Shillong 793022, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Awanish","family":"Kumar","sequence":"additional","affiliation":[{"name":"Department of Biotechnology, National Institute of Technology, Raipur, Chhattisgarh 492010, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"98","reference":[{"key":"3","doi-asserted-by":"crossref","first-page":"674","DOI":"10.2174\/157015911798376181","volume":"9","year":"2011","journal-title":"Current Neuropharmacology"},{"key":"4","doi-asserted-by":"publisher","DOI":"10.1385\/nmm:1:1:1"},{"issue":"3","key":"5","first-page":"347","volume":"2","year":"2007","journal-title":"Clinical Interventions in Aging"},{"key":"6","doi-asserted-by":"publisher","DOI":"10.3389\/fnagi.2014.00165"},{"key":"7","doi-asserted-by":"publisher","DOI":"10.1016\/s1474-4422(13)70276-x"},{"key":"8","doi-asserted-by":"publisher","DOI":"10.1155\/2013\/403460"},{"issue":"21","key":"9","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1021\/jm0607451","volume":"49","year":"2006","journal-title":"Journal of Medicinal Chemistry"},{"key":"10","doi-asserted-by":"publisher","DOI":"10.3390\/molecules18055706"},{"key":"11","doi-asserted-by":"publisher","DOI":"10.1111\/j.1755-5949.2012.00341.x"},{"key":"12","doi-asserted-by":"publisher","DOI":"10.1093\/brain\/awh452"},{"issue":"6","key":"13","first-page":"406","volume":"18","year":"2008","journal-title":"Chinese Journal of Medicinal Chemistry"},{"key":"16","doi-asserted-by":"publisher","DOI":"10.1016\/s0958-1669(99)00062-2"},{"key":"17","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2999"}],"container-title":["Advances in Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/downloads.hindawi.com\/archive\/2016\/9258578.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/archive\/2016\/9258578.xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/downloads.hindawi.com\/archive\/2016\/9258578.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,12,9]],"date-time":"2020-12-09T01:05:41Z","timestamp":1607475941000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.hindawi.com\/journals\/abi\/2016\/9258578\/"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,4,10]]},"references-count":13,"alternative-id":["9258578","9258578"],"URL":"https:\/\/doi.org\/10.1155\/2016\/9258578","relation":{},"ISSN":["1687-8027","1687-8035"],"issn-type":[{"value":"1687-8027","type":"print"},{"value":"1687-8035","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,4,10]]}}}