{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T12:49:15Z","timestamp":1740142155093,"version":"3.37.3"},"reference-count":0,"publisher":"Bentham Science Publishers Ltd.","issue":"11","funder":[{"DOI":"10.13039\/501100013365","name":"Covid-19 research projects of West China Hospital Sichuan University","doi-asserted-by":"publisher","award":["HX-2019-nCoV-057"],"award-info":[{"award-number":["HX-2019-nCoV-057"]}],"id":[{"id":"10.13039\/501100013365","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["32070671"],"award-info":[{"award-number":["32070671"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004054","name":"Deanship of Scientific Research (DSR), King Abdulaziz University","doi-asserted-by":"publisher","award":["KEP-2-141-38"],"award-info":[{"award-number":["KEP-2-141-38"]}],"id":[{"id":"10.13039\/501100004054","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CDM"],"published-print":{"date-parts":[[2021,9]]},"abstract":"<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>Depression, a neurological disorder, is globally the 4th leading cause of chronic disabilities\nin human beings.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>This study aimed to model a 2D-QSAR equation that can facilitate the researchers to design better aplysinopsin\nanalogs with potent hMAO-A inhibition.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>Aplysinopsin analogs dataset were subjected to ADME assessment for drug-likeness suitability using\nStarDrop software before modeled equation. 2D-QSAR equations were generated using VLife MDS 4.6. Dataset was\nsegregated into training and test set using different methodologies, followed by variable selection. Model development\nwas done using principal component regression, partial least square regression, and multiple regression.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The dataset has successfully qualified the drug-likeness criteria in ADME simulation, with more than 90%\nof molecules cleared the ideal conditions, including intrinsic solubility, hydrophobicity, CYP3A4 2C9pKi, hERG\npIC<jats:sub>50<\/jats:sub>, etc. 112 models were developed using multiparametric consideration of methodologies. The best six models\nwere discussed with their extent of significance and prediction capabilities. ALP97 was emerged out as the most\nsignificant model out of all, with ~83% of the variance in the training set, the internal predictive ability of ~74%,\nwhile having the external predictive capability of ~79%.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>ADME assessment suggested that aplysinopsin analogs are worth investigating. Interaction among the\ndescriptors in the way of summation or multiplication products are quite influential and yield significant 2D-QSAR\nmodels with good prediction efficiency. This model can be used to design a more potent hMAO-A inhibitor with an\naplysinopsin scaffold, which can then contribute to the treatment of depression and other neurological disorders.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1389200222666211015155014","type":"journal-article","created":{"date-parts":[[2021,11,16]],"date-time":"2021-11-16T05:50:42Z","timestamp":1637041842000},"page":"905-915","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Physicochemical, Interaction &amp; Topological Descriptors vs. hMAO-A Inhibition of Aplysinopsin Analogs: A Boulevard to the Discovery of Semi-synthetic Antidepression Agents"],"prefix":"10.2174","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3353-7897","authenticated-orcid":true,"given":"Rajeev K.","family":"Singla","sequence":"first","affiliation":[{"name":"Institutes for Systems Genetics, Frontiers Science Center for Disease-related Molecular Network, West China Hospital, Sichuan University, Chengdu, 610212, Sichuan,China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ghulam Md.","family":"Ashraf","sequence":"additional","affiliation":[{"name":"Pre-Clinical Research Unit, King Fahd Medical Research Center, King Abdulaziz University, Jeddah,Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Magdah","family":"Ganash","sequence":"additional","affiliation":[{"name":"Department of Biology, Faculty of Science, King Abdulaziz University, Jeddah,Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Varadaraj Bhat","family":"G.","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka,India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2899-1531","authenticated-orcid":true,"given":"Bairong","family":"Shen","sequence":"additional","affiliation":[{"name":"Institutes for Systems Genetics, Frontiers Science Center for Disease-related Molecular Network, West China Hospital, Sichuan University, Chengdu, 610212, Sichuan,China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","container-title":["Current Drug Metabolism"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.eurekaselect.com\/article\/download\/197273","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.eurekaselect.com\/197273\/article","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.eurekaselect.com\/article\/download\/197273","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,4,4]],"date-time":"2022-04-04T01:52:00Z","timestamp":1649037120000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.eurekaselect.com\/197273\/article"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,9]]},"references-count":0,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2021,9]]}},"alternative-id":["LiveAll1"],"URL":"https:\/\/doi.org\/10.2174\/1389200222666211015155014","relation":{},"ISSN":["1389-2002"],"issn-type":[{"type":"print","value":"1389-2002"}],"subject":[],"published":{"date-parts":[[2021,9]]},"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":"2021-02-24","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-08-16","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-08-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-12-17","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}