{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T04:52:46Z","timestamp":1789102366778,"version":"build-2803163510"},"reference-count":0,"publisher":"Bentham Science Publishers Ltd.","issue":"3","content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CAD"],"published-print":{"date-parts":[[2021,7,15]]},"abstract":"<jats:sec>\n<jats:title>Aim:<\/jats:title>\n<jats:p>To screen the zinc database for structurally similar molecules to compound 23 that\ntargets DJ1 for use as a neuroprotective agent for Parkinson\u2019s disease.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>Parkinson\u2019s disease (PD) is the second most common chronic neurodegenerative disorder\ncharacterized by progressive loss of dopaminergic neurons of the substantia nigra. To date,\nseveral proteins account for the recessive familial PD-forms, namely, Parkin, PINK-1, DJ-1,\nSNCA, PARK2, and LRRK2 Genes. DJ1 is one of the important central points that may be targeted\nfor PD therapy. Recently, Compound 23 has been observed to exert the neuroprotective effect\nagainst neurodegeneration in a PD model, but due to its toxic substructure, the hunt for better nontoxic\ncompounds continues.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>The overall objective of our work is to apply in silico approaches to screen structure\nsimilar compounds that interact potentially with DJ1 and may serve as a good therapeutic molecule\nfor PD.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>Initial data mining was done from the zinc database and then screened compounds were\nadditionally screened with toxicity checker, carcinopred, ADMET analysis and docking analysis.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The basic screening of database for structurally similar chemicals to compound 23 resulted\nin 50 compounds, which were further screened to twenty-three and finally seven compounds have\nbeen screened based on the toxicity and carcinopred test. Later, the seven compounds were docked\nand analysed for docking efficiency with DJ1. Our result of molecular docking and molecular simulation\nanalysis highlights Molecule 42(SS2) to exhibit best binding affinity against DJ-1 protein target\nand can be proposed to be used as a therapeutic agent to modulate neurodegenerative proteins.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>Therefore, we conclude the discovery of novel, non-toxic, non-carcinogenic, ADMET\ninvestigated, capable of crossing BB barrier but structurally similar compounds to Compound-23,\nspecifically molecule 42(SS2) and potentially molecule 34(SS1) to be used as neuroprotective\nagents for Parkinson\u2019s disease.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573409916666200417110645","type":"journal-article","created":{"date-parts":[[2020,4,18]],"date-time":"2020-04-18T07:13:42Z","timestamp":1587194022000},"page":"351-359","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Discovery of Novel Compounds Targeting DJ-1 as Neuroprotectants for Parkinson\u2019s Disease by Virtual Screening and In Silico Method"],"prefix":"10.2174","volume":"17","author":[{"given":"Swati","family":"Sharan","sequence":"first","affiliation":[{"name":"Molecular Neuroscience and Functional Genomics Laboratory, Delhi Technological University (Formerly Delhi College of Engineering), Delhi 110042, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7444-2344","authenticated-orcid":true,"given":"Pravir","family":"Kumar","sequence":"additional","affiliation":[{"name":"Molecular Neuroscience and Functional Genomics Laboratory, Delhi Technological University (Formerly Delhi College of Engineering), Delhi 110042, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8874-7752","authenticated-orcid":true,"given":"Rashmi K.","family":"Ambasta","sequence":"additional","affiliation":[{"name":"Molecular Neuroscience and Functional Genomics Laboratory, Delhi Technological University (Formerly Delhi College of Engineering), Delhi 110042, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"965","container-title":["Current Computer-Aided Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/eurekaselect.com\/article\/download\/181037","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.eurekaselect.com\/181037\/article","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/eurekaselect.com\/article\/download\/181037","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,22]],"date-time":"2021-07-22T14:13:16Z","timestamp":1626963196000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.eurekaselect.com\/181037\/article"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,15]]},"references-count":0,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2021,7,15]]}},"alternative-id":["LiveAll1"],"URL":"https:\/\/doi.org\/10.2174\/1573409916666200417110645","relation":{},"ISSN":["1573-4099"],"issn-type":[{"value":"1573-4099","type":"print"}],"subject":[],"published":{"date-parts":[[2021,7,15]]},"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":"2019-11-26","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-01-23","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-03-30","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-07-15","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}