{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,18]],"date-time":"2026-04-18T17:47:36Z","timestamp":1776534456173,"version":"3.51.2"},"reference-count":0,"publisher":"Bentham Science Publishers Ltd.","issue":"6","funder":[{"DOI":"10.13039\/100000964","name":"National Research Foundation","doi-asserted-by":"publisher","award":["96807"],"award-info":[{"award-number":["96807"]}],"id":[{"id":"10.13039\/100000964","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004686","name":"Deanship of Scientific Research, King Faisal University","doi-asserted-by":"publisher","award":["17122011"],"award-info":[{"award-number":["17122011"]}],"id":[{"id":"10.13039\/501100004686","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CAD"],"published-print":{"date-parts":[[2021,1,18]]},"abstract":"<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>Glutaminyl Cyclase (QC) is a novel target in the battle against Alzheimer\u2019s\ndisease, a highly prevalent neurodegenerative disorder. QC inhibitors have the potential to\nbe developed as therapeutically useful anti-Alzheimer\u2019s disease agents.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>Linear and non-linear 2D-Quantitative Structure-Activity Relationship (QSAR) models\nwere developed using Stepwise Multiple Linear Regression (S-MLR) and neural networks. Partial\nleast squares (PLS) method was used to develop a 3D-QSAR model. Also, the developed models\nwere used in virtual screening of the ZINC database to identify potential QC inhibitors.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The 2D neural network model showed superior predictive ability, as demonstrated by the\nvalidation parameters R2 = 0.933, Q2 = 0.886 and R2\npred = 0.911. The 3D-QSAR model\u2019s steric and\nelectrostatic fields\u2019 isocontour maps were visualized and revealed important structural requirements\nassociated with good activity. The virtual screening identified six compounds as potentially active\nQC inhibitors with improved pharmacokinetic profiles.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>The developed QSAR models can be used to predict the activity of compounds not yet\nsynthesized and prioritized for their synthesis and biological evaluation. Also, potentially active QC\ninhibitors have been identified with attractive lead-like properties that can be used to develop anti-\nAlzheimer\u2019s disease agents.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573409915666190918150136","type":"journal-article","created":{"date-parts":[[2019,9,18]],"date-time":"2019-09-18T12:47:16Z","timestamp":1568810836000},"page":"682-697","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["2D- and 3D-QSAR Modeling of Imidazole-Based Glutaminyl Cyclase Inhibitors"],"prefix":"10.2174","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0310-0870","authenticated-orcid":true,"given":"Omar Husham Ahmed","family":"Al-Attraqchi","sequence":"first","affiliation":[{"name":"Faculty of Pharmacy, Philadelphia University, Amman 19392, Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0680-1549","authenticated-orcid":true,"given":"Katharigatta N.","family":"Venugopala","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa 31982, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","container-title":["Current Computer-Aided Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/eurekaselect.com\/article\/download\/174960","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.eurekaselect.com\/174960\/article","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/eurekaselect.com\/article\/download\/174960","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,1,19]],"date-time":"2021-01-19T06:00:53Z","timestamp":1611036053000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.eurekaselect.com\/174960\/article"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,18]]},"references-count":0,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2021,1,18]]}},"alternative-id":["LiveAll1"],"URL":"https:\/\/doi.org\/10.2174\/1573409915666190918150136","relation":{},"ISSN":["1573-4099"],"issn-type":[{"value":"1573-4099","type":"print"}],"subject":[],"published":{"date-parts":[[2021,1,18]]},"assertion":[{"value":"Peer Reviewed","order":0,"name":"review_status","label":"Review Status","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review Process","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Checked with iThenticate","order":0,"name":"screening_status","label":"Screening Status","group":{"name":"plagiarism_screening","label":"Plagiarism Screening"}},{"value":"2019-04-24","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-07-04","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-08-23","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-01-18","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}