{"id":"https://openalex.org/W4413826329","doi":"https://doi.org/10.1007/s10822-025-00652-x","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","display_name":"Deploying the drug repurposing approach for the identification of selective monoamine oxidase-B inhibitors against neurological disabilities: an in Silico and in vitro approach","publication_year":2025,"publication_date":"2025-08-29","ids":{"openalex":"https://openalex.org/W4413826329","doi":"https://doi.org/10.1007/s10822-025-00652-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/40879696"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-025-00652-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00652-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063694655","display_name":"Mohamed Mohany","orcid":"https://orcid.org/0000-0001-7709-5253"},"institutions":[{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]},{"id":"https://openalex.org/I4210107237","display_name":"King Salman Center for Disability Research","ror":"https://ror.org/01ht2b307","country_code":"SA","type":"nonprofit","lineage":["https://openalex.org/I4210107237"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohamed Mohany","raw_affiliation_strings":["Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia","King Salman Center for Disability Research, Riyadh, 11614, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]},{"raw_affiliation_string":"King Salman Center for Disability Research, Riyadh, 11614, Saudi Arabia","institution_ids":["https://openalex.org/I4210107237"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053088015","display_name":"Salim S. Al\u2010Rejaie","orcid":"https://orcid.org/0000-0002-9254-1087"},"institutions":[{"id":"https://openalex.org/I28022161","display_name":"King Saud University","ror":"https://ror.org/02f81g417","country_code":"SA","type":"education","lineage":["https://openalex.org/I28022161"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Salim S. Al-Rejaie","raw_affiliation_strings":["Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, 11451, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050611223","display_name":"M. Arockia Babu","orcid":"https://orcid.org/0000-0001-6547-1637"},"institutions":[{"id":"https://openalex.org/I82571370","display_name":"GLA University","ror":"https://ror.org/05fnxgv12","country_code":"IN","type":"education","lineage":["https://openalex.org/I82571370"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"M. Arockia Babu","raw_affiliation_strings":["Institute of Pharmaceutical Research, GLA University, Mathura, Uttar Pradesh, 281406, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Pharmaceutical Research, GLA University, Mathura, Uttar Pradesh, 281406, India","institution_ids":["https://openalex.org/I82571370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109780824","display_name":"Thakur Gurjeet Singh","orcid":null},"institutions":[{"id":"https://openalex.org/I74319210","display_name":"Chitkara University","ror":"https://ror.org/057d6z539","country_code":"IN","type":"education","lineage":["https://openalex.org/I74319210"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Thakur Gurjeet Singh","raw_affiliation_strings":["Centre of Research Impact and Outcome, Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, 140401, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre of Research Impact and Outcome, Chitkara College of Pharmacy, Chitkara University, Rajpura, Punjab, 140401, India","institution_ids":["https://openalex.org/I74319210"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000484636","display_name":"Prawez Alam","orcid":"https://orcid.org/0000-0002-7632-3426"},"institutions":[{"id":"https://openalex.org/I142608572","display_name":"Prince Sattam Bin Abdulaziz University","ror":"https://ror.org/04jt46d36","country_code":"SA","type":"education","lineage":["https://openalex.org/I142608572"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Prawez Alam","raw_affiliation_strings":["Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, P.O. Box 173, Al-Kharj, 11942, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacognosy, College of Pharmacy, Prince Sattam Bin Abdulaziz University, P.O. Box 173, Al-Kharj, 11942, Saudi Arabia","institution_ids":["https://openalex.org/I142608572"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025502629","display_name":"Mohammad Fareed","orcid":"https://orcid.org/0000-0003-4311-8693"},"institutions":[{"id":"https://openalex.org/I134359838","display_name":"Alfaisal University","ror":"https://ror.org/00cdrtq48","country_code":"SA","type":"education","lineage":["https://openalex.org/I134359838"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohammad Fareed","raw_affiliation_strings":["Department of Basic Medical Sciences, College of Medicine, Al Maarefa University, P.O. Box 71666, Riyadh, 13713, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Basic Medical Sciences, College of Medicine, Al Maarefa University, P.O. Box 71666, Riyadh, 13713, Saudi Arabia","institution_ids":["https://openalex.org/I134359838"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085683611","display_name":"Nisha Bansal","orcid":"https://orcid.org/0000-0002-9583-8628"},"institutions":[{"id":"https://openalex.org/I60054993","display_name":"Graphic Era University","ror":"https://ror.org/03wqgqd89","country_code":"IN","type":"education","lineage":["https://openalex.org/I60054993"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Nisha Bansal","raw_affiliation_strings":["Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, Uttarakhand, 248002, India. bansalnisha314@gmail.com","Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, Uttarakhand, 248002, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, Uttarakhand, 248002, India. bansalnisha314@gmail.com","institution_ids":["https://openalex.org/I60054993"]},{"raw_affiliation_string":"Department of Biotechnology, Graphic Era Deemed to be University, Dehradun, Uttarakhand, 248002, India","institution_ids":["https://openalex.org/I60054993"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5085683611"],"corresponding_institution_ids":["https://openalex.org/I60054993"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.18735249,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"39","issue":"1","first_page":"71","last_page":"71"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10212","display_name":"Electrochemical sensors and biosensors","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10212","display_name":"Electrochemical sensors and biosensors","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9921000003814697,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12891","display_name":"Medicinal Plants and Neuroprotection","score":0.9818999767303467,"subfield":{"id":"https://openalex.org/subfields/2707","display_name":"Complementary and alternative medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.8767114877700806},{"id":"https://openalex.org/keywords/monoamine-oxidase","display_name":"Monoamine oxidase","score":0.6944431066513062},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5943204164505005},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.587081253528595},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.5429039597511292},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.5281633734703064},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5256496667861938},{"id":"https://openalex.org/keywords/monoamine-oxidase-b","display_name":"Monoamine oxidase B","score":0.4782944321632385},{"id":"https://openalex.org/keywords/repurposing","display_name":"Repurposing","score":0.4628670811653137},{"id":"https://openalex.org/keywords/monoamine-oxidase-inhibitor","display_name":"Monoamine oxidase inhibitor","score":0.4130301773548126},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4103408753871918},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3788679242134094},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.36097708344459534},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2741231918334961},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.23793992400169373},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.18633103370666504}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8767114877700806},{"id":"https://openalex.org/C2776024655","wikidata":"https://www.wikidata.org/wiki/Q410867","display_name":"Monoamine oxidase","level":3,"score":0.6944431066513062},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5943204164505005},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.587081253528595},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.5429039597511292},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.5281633734703064},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5256496667861938},{"id":"https://openalex.org/C39398028","wikidata":"https://www.wikidata.org/wiki/Q18028862","display_name":"Monoamine oxidase B","level":4,"score":0.4782944321632385},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.4628670811653137},{"id":"https://openalex.org/C2778630814","wikidata":"https://www.wikidata.org/wiki/Q410954","display_name":"Monoamine oxidase inhibitor","level":4,"score":0.4130301773548126},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4103408753871918},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3788679242134094},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.36097708344459534},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2741231918334961},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.23793992400169373},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.18633103370666504},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008996","descriptor_name":"Monoamine Oxidase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-025-00652-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-025-00652-x","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:40879696","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40879696","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1492214053","https://openalex.org/W1527437916","https://openalex.org/W1575211640","https://openalex.org/W1862441471","https://openalex.org/W1998637285","https://openalex.org/W2010396940","https://openalex.org/W2020425958","https://openalex.org/W2024770800","https://openalex.org/W2031390939","https://openalex.org/W2034796668","https://openalex.org/W2040054348","https://openalex.org/W2042386533","https://openalex.org/W2045731233","https://openalex.org/W2052200439","https://openalex.org/W2055380784","https://openalex.org/W2059308749","https://openalex.org/W2076914045","https://openalex.org/W2077416453","https://openalex.org/W2091775684","https://openalex.org/W2092695053","https://openalex.org/W2099294275","https://openalex.org/W2104782833","https://openalex.org/W2146143186","https://openalex.org/W2170813264","https://openalex.org/W2280297311","https://openalex.org/W2337077673","https://openalex.org/W2395133098","https://openalex.org/W2895899340","https://openalex.org/W2896002881","https://openalex.org/W2945154057","https://openalex.org/W2951512731","https://openalex.org/W2994419674","https://openalex.org/W2997968698","https://openalex.org/W3023126697","https://openalex.org/W3047184394","https://openalex.org/W4284663962","https://openalex.org/W4402784773","https://openalex.org/W4403181814","https://openalex.org/W4405884662","https://openalex.org/W4407158054"],"related_works":["https://openalex.org/W2899096130","https://openalex.org/W3190782215","https://openalex.org/W2902729297","https://openalex.org/W3110500039","https://openalex.org/W4255531208","https://openalex.org/W4396858017","https://openalex.org/W1989818725","https://openalex.org/W2438539881","https://openalex.org/W1996916925","https://openalex.org/W1582655960"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-06-13T06:13:01.061226","created_date":"2025-10-10T00:00:00"}