{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T18:10:56Z","timestamp":1762452656624,"version":"build-2065373602"},"reference-count":43,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,8,29]],"date-time":"2025-08-29T00:00:00Z","timestamp":1756425600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,8,29]],"date-time":"2025-08-29T00:00:00Z","timestamp":1756425600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2025,12]]},"DOI":"10.1007\/s10822-025-00652-x","type":"journal-article","created":{"date-parts":[[2025,8,29]],"date-time":"2025-08-29T14:19:45Z","timestamp":1756477185000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Deploying the drug repurposing approach for the identification of selective monoamine oxidase-B inhibitors against neurological disabilities: an in Silico and in vitro approach"],"prefix":"10.1007","volume":"39","author":[{"given":"Mohamed","family":"Mohany","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Salim S.","family":"Al-Rejaie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. Arockia","family":"Babu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Thakur Gurjeet","family":"Singh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Prawez","family":"Alam","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohammad","family":"Fareed","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nisha","family":"Bansal","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,8,29]]},"reference":[{"issue":"1","key":"652_CR1","doi-asserted-by":"publisher","first-page":"87","DOI":"10.2174\/1389450117666151209123402","volume":"18","author":"B Kumar","year":"2017","unstructured":"Kumar B, Prakash Gupta V, Kumar V (2017) Curr Drug Target 18(1):87","journal-title":"Curr Drug Target"},{"issue":"1","key":"652_CR2","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1007\/BF03010890","volume":"36","author":"DG Wells","year":"1989","unstructured":"Wells DG, Bjorksten AR (1989) Can J Anaesth 36(1):64","journal-title":"Can J Anaesth"},{"issue":"17","key":"652_CR3","doi-asserted-by":"publisher","first-page":"5157","DOI":"10.1016\/j.bmcl.2010.07.013","volume":"20","author":"MJ Matos","year":"2010","unstructured":"Matos MJ, Vi\u00f1a D, Janeiro P, Borges F, Santana L, Uriarte E (2010) Bioorg Med Chem Lett 20(17):5157","journal-title":"Bioorg Med Chem Lett"},{"key":"652_CR4","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1016\/j.ejmech.2012.01.037","volume":"49","author":"LJ Legoabe","year":"2012","unstructured":"Legoabe LJ, Petzer A, Petzer JP (2012) Eur J Med Chem 49:343","journal-title":"Eur J Med Chem"},{"issue":"2","key":"652_CR5","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1016\/j.abb.2007.05.006","volume":"464","author":"DE Edmondson","year":"2007","unstructured":"Edmondson DE, Binda C, Mattevi A (2007) Arch Biochem Biophys 464(2):269","journal-title":"Arch Biochem Biophys"},{"issue":"19","key":"652_CR6","doi-asserted-by":"publisher","first-page":"5196","DOI":"10.1021\/bi00070a031","volume":"32","author":"DE Edmondson","year":"1993","unstructured":"Edmondson DE, Bhattacharyya AK, Walker MC (1993) Biochem 32(19):5196","journal-title":"Biochem"},{"issue":"3","key":"652_CR7","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1007\/s00702-012-0899-3","volume":"120","author":"K Inaba-Hasegawa","year":"2013","unstructured":"Inaba-Hasegawa K, Akao Y, Maruyama W, Naoi M (2013) J Neural Transm 120(3):435","journal-title":"J Neural Transm"},{"issue":"48","key":"652_CR8","doi-asserted-by":"publisher","first-page":"42660","DOI":"10.1039\/C6RA00302H","volume":"6","author":"B Kumar","year":"2016","unstructured":"Kumar B, Mantha AK, Kumar V (2016) RSC Adv 6(48):42660","journal-title":"RSC Adv"},{"key":"652_CR9","first-page":"355","volume":"5","author":"RF Squires","year":"1972","unstructured":"Squires RF (1972) Adv Biochem Psychopharmacol 5:355","journal-title":"Adv Biochem Psychopharmacol"},{"issue":"4","key":"652_CR10","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1038\/nrn1883","volume":"7","author":"MB Youdim","year":"2006","unstructured":"Youdim MB, Edmondson D, Tipton KF (2006) Nat Rev Neurosci 7(4):295","journal-title":"Nat Rev Neurosci"},{"issue":"1","key":"652_CR11","doi-asserted-by":"publisher","first-page":"252","DOI":"10.1021\/acschemneuro.8b00220","volume":"10","author":"B Kumar","year":"2018","unstructured":"Kumar B, Dwivedi AR, Sarkar B, Gupta SK, Krishnamurthy S, Mantha AK, Parkash J, Kumar V (2018) ACS Chem Neurosci 10(1):252","journal-title":"ACS Chem Neurosci"},{"issue":"14","key":"652_CR12","doi-asserted-by":"publisher","first-page":"2122","DOI":"10.1021\/acschemneuro.2c00132","volume":"13","author":"B Kumar","year":"2022","unstructured":"Kumar B, Dwivedi AR, Arora T, Raj K, Prashar V, Kumar V, Singh S, Prakash J, Kumar V (2022) ACS Chem Neurosci 13(14):2122","journal-title":"ACS Chem Neurosci"},{"key":"652_CR13","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biochem.75.110105.142336","volume":"75","author":"JN Sachs","year":"2006","unstructured":"Sachs JN, Engelman DM (2006) Annu Rev Biochem 75:707","journal-title":"Annu Rev Biochem"},{"issue":"23","key":"652_CR14","doi-asserted-by":"publisher","first-page":"5848","DOI":"10.1021\/jm070677y","volume":"50","author":"C Binda","year":"2007","unstructured":"Binda C, Wang J, Pisani L, Caccia C, Carotti A, Salvati P, Edmondson DE, Mattevi A (2007) J Med Chem 50(23):5848","journal-title":"J Med Chem"},{"issue":"23","key":"652_CR15","doi-asserted-by":"publisher","first-page":"5848","DOI":"10.1021\/jm070677y","volume":"50","author":"C Binda","year":"2007","unstructured":"Binda C, Wang J, Pisani L, Caccia C, Carotti A, Salvati P, Edmondson DE, Mattevi A (2007) Andrea J Med Chem 50(23):5848","journal-title":"Andrea J Med Chem"},{"issue":"5","key":"652_CR16","doi-asserted-by":"publisher","first-page":"377","DOI":"10.1007\/s00439-004-1179-6","volume":"115","author":"AM Andres","year":"2004","unstructured":"Andres AM, Soldevila M, Navarro A, Kidd KK, Oliva B, Bertranpetit J (2004) Hum Genet 115(5):377","journal-title":"Hum Genet"},{"issue":"24","key":"652_CR17","doi-asserted-by":"publisher","first-page":"4860","DOI":"10.1111\/j.1742-4658.2011.08386.x","volume":"278","author":"EM Milczek","year":"2011","unstructured":"Milczek EM, Binda C, Rovida S, Mattevi A, Edmondson DE (2011) FEBS J 278(24):4860","journal-title":"FEBS J"},{"issue":"16","key":"652_CR18","doi-asserted-by":"publisher","first-page":"15761","DOI":"10.1074\/jbc.M500949200","volume":"280","author":"F Hub\u00e1lek","year":"2005","unstructured":"Hub\u00e1lek F, Binda C, Khalil A, Li M, Mattevi A, Castagnoli N, Edmondson DE (2005) J Biol Chem 280(16):15761","journal-title":"J Biol Chem"},{"issue":"24","key":"652_CR19","doi-asserted-by":"publisher","first-page":"7416","DOI":"10.1016\/j.bmc.2011.10.049","volume":"19","author":"EC Cerqueira","year":"2011","unstructured":"Cerqueira EC, Netz PA, Diniz C, do Canto VP, Follmer C (2011) Bioorg Med Chem 19(24):7416","journal-title":"Bioorg Med Chem"},{"issue":"3","key":"652_CR20","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1016\/S0197-0186(02)00091-8","volume":"42","author":"V Perez","year":"2003","unstructured":"Perez V, Unzeta M (2003) Neurochem Int 42(3):221","journal-title":"Neurochem Int"},{"issue":"9","key":"652_CR21","doi-asserted-by":"publisher","first-page":"465","DOI":"10.1007\/BF01720361","volume":"60","author":"M Bianchetti","year":"1982","unstructured":"Bianchetti M, Minder I, Beretta-Piccoli C, Meier A, Weidmann P (1982) Klin Wochenschr 60(9):465","journal-title":"Klin Wochenschr"},{"issue":"1","key":"652_CR22","doi-asserted-by":"publisher","first-page":"65","DOI":"10.4103\/0019-5545.44910","volume":"51","author":"TS Rao","year":"2009","unstructured":"Rao TS, Yeragani VK (2009) Indian J Psychiatry 51(1):65","journal-title":"Indian J Psychiatry"},{"issue":"1","key":"652_CR23","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/S0161-813X(03)00103-7","volume":"25","author":"MB Youdim","year":"2004","unstructured":"Youdim MB, Weinstock M (2004) Neurotoxicology 25(1):243","journal-title":"Neurotoxicology"},{"issue":"2","key":"652_CR24","doi-asserted-by":"publisher","first-page":"181","DOI":"10.7326\/0003-4819-84-2-181","volume":"84","author":"JR Mitchell","year":"1976","unstructured":"Mitchell JR, Zimmerman HJ, Ishak KG, Thorgeirsson UP, Timbrell JA, SnodGrass WR, Nelson SD (1976) Ann Intern Med 84(2):181","journal-title":"Ann Intern Med"},{"issue":"4256","key":"652_CR25","doi-asserted-by":"publisher","first-page":"901","DOI":"10.1126\/science.7838","volume":"193","author":"S Nelson","year":"1976","unstructured":"Nelson S, Timbrell J, Snodgrass W, Corcoran G (1976) Science 193(4256):901","journal-title":"Science"},{"issue":"10","key":"652_CR26","doi-asserted-by":"publisher","first-page":"2076","DOI":"10.1016\/j.drudis.2019.06.014","volume":"24","author":"V Parvathaneni","year":"2019","unstructured":"Parvathaneni V, Kulkarni NS, Muth A, Gupta V (2019) Drug Discov Today 24(10):2076","journal-title":"Drug Discov Today"},{"issue":"1","key":"652_CR27","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1038\/nrd.2018.168","volume":"18","author":"S Pushpakom","year":"2019","unstructured":"Pushpakom S, Iorio F, Eyers PA, Escott KJ, Hopper S, Wells A, Doig A, Guilliams T, Latimer J, McNamee C (2019) Nat Rev Drug Discov 18(1):41","journal-title":"Nat Rev Drug Discov"},{"issue":"5","key":"652_CR28","doi-asserted-by":"publisher","first-page":"821","DOI":"10.18433\/J3VW2F","volume":"16","author":"S Harirforoosh","year":"2013","unstructured":"Harirforoosh S, Asghar W, Jamali F (2013) J Pharm Pharm Sci 16(5):821","journal-title":"J Pharm Pharm Sci"},{"issue":"16","key":"652_CR29","doi-asserted-by":"publisher","first-page":"1923","DOI":"10.2174\/1568026614666140929124445","volume":"14","author":"E Lionta","year":"2014","unstructured":"Lionta E, Spyrou G, K Vassilatis D, Cournia Z (2014) Curr Top Med Chem 14(16):1923","journal-title":"Curr Top Med Chem"},{"key":"652_CR30","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00343","volume":"8","author":"EHB Maia","year":"2020","unstructured":"Maia EHB, Assis LC, De Oliveira TA, Da Silva AM, Taranto AG (2020) Front Chem 8:343","journal-title":"Front Chem"},{"issue":"4","key":"652_CR31","first-page":"11088","volume":"11","author":"N Muddagoni","year":"2021","unstructured":"Muddagoni N, Bathula R, Dasari M, Potlapally SR (2021) Biointerface Res Appl Chem 11(4):11088","journal-title":"Biointerface Res Appl Chem"},{"key":"652_CR32","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.141278","volume":"1328","author":"SK Baidya","year":"2025","unstructured":"Baidya SK, Patel T, Himaja A, Banerjee S, Das S, Ghosh B, Jha T, Adhikari N (2025) J Mol Struct 1328:141278","journal-title":"J Mol Struct"},{"key":"652_CR33","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2025.e42479","author":"H Nour","year":"2025","unstructured":"Nour H, Abchir O, Mounadi N, Samadi A, Salah B, Chtita S (2025). Heliyon. https:\/\/doi.org\/10.1016\/j.heliyon.2025.e42479","journal-title":"Heliyon"},{"key":"652_CR34","doi-asserted-by":"publisher","first-page":"1677","DOI":"10.1007\/s12013-024-01577-2","volume":"83","author":"OS Onile","year":"2024","unstructured":"Onile OS, Raji O, Omoboyede V, Fadahunsi AI, Onile TA, Momoh AO, Olukunle S, Nour H, Chtita S (2024) Cell Biochem Biophys 83:1677","journal-title":"Cell Biochem Biophys"},{"key":"652_CR35","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1016\/j.ejmech.2019.05.039","volume":"177","author":"B Kumar","year":"2019","unstructured":"Kumar B, Kumar V, Prashar V, Saini S, Dwivedi AR, Bajaj B, Mehta D, Parkash J, Kumar V (2019) Eur J Med Chem 177:221","journal-title":"Eur J Med Chem"},{"issue":"4","key":"652_CR36","doi-asserted-by":"publisher","first-page":"2231","DOI":"10.1021\/acs.joc.9b02806","volume":"85","author":"P Kaur","year":"2019","unstructured":"Kaur P, Kumar B, Gurjar KK, Kumar R, Kumar V, Kumar R (2019) J Org Chem 85(4):2231","journal-title":"J Org Chem"},{"issue":"6","key":"652_CR37","doi-asserted-by":"publisher","first-page":"938","DOI":"10.1002\/jnr.23565","volume":"93","author":"N Kaur","year":"2015","unstructured":"Kaur N, Dhiman M, Perez-Polo JR, Mantha AK (2015) J Neurosci Res 93(6):938","journal-title":"J Neurosci Res"},{"issue":"5","key":"652_CR38","doi-asserted-by":"publisher","first-page":"367","DOI":"10.2174\/0115734064318657240822064240","volume":"21","author":"H Nour","year":"2025","unstructured":"Nour H, Yamari I, Abchir O, Mounadi N, Samadi A, Belaidi S, Chtita S (2025) Med Chem 21(5):367","journal-title":"Med Chem"},{"issue":"1\u20132","key":"652_CR39","doi-asserted-by":"publisher","first-page":"216","DOI":"10.1016\/j.jep.2005.03.017","volume":"100","author":"WC Hou","year":"2005","unstructured":"Hou WC, Lin RD, Chen CT, Lee MH (2005) J Ethnopharmacol 100(1\u20132):216","journal-title":"J Ethnopharmacol"},{"issue":"17","key":"652_CR40","doi-asserted-by":"publisher","first-page":"6467","DOI":"10.1080\/07391102.2020.1802335","volume":"39","author":"MK Sharif Siam","year":"2021","unstructured":"Sharif Siam MK, Anusree S, Sayeem MMS (2021) J Biomol Struct Dynamics 39(17):6467","journal-title":"J Biomol Struct Dynamics"},{"issue":"1","key":"652_CR41","doi-asserted-by":"publisher","DOI":"10.1038\/tp.2014.135","volume":"5","author":"TP Stringer","year":"2015","unstructured":"Stringer TP, Guerrieri D, Vivar C, van Praag H (2015) Transl Psychiatry 5(1):e493","journal-title":"Transl Psychiatry"},{"issue":"5","key":"652_CR42","doi-asserted-by":"publisher","first-page":"428","DOI":"10.1007\/PL00005371","volume":"359","author":"N Pizzinat","year":"1999","unstructured":"Pizzinat N, Copin N, Vindis C, Parini A, Cambon C (1999) Naunyn Schmiedebergs Arch Pharmacol 359(5):428","journal-title":"Naunyn Schmiedebergs Arch Pharmacol"},{"key":"652_CR43","volume":"6","author":"A Sturza","year":"2014","unstructured":"Sturza A, Noveanu L, Duicu O, Angoulvant D, Muntean DM (2014) Arch Cardiovasc Dis 6:15","journal-title":"Arch Cardiovasc Dis"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00652-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-025-00652-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00652-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T18:02:49Z","timestamp":1762452169000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-025-00652-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8,29]]},"references-count":43,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2025,12]]}},"alternative-id":["652"],"URL":"https:\/\/doi.org\/10.1007\/s10822-025-00652-x","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[2025,8,29]]},"assertion":[{"value":"9 May 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 August 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 August 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"71"}}