{"id":"https://openalex.org/W4414801064","doi":"https://doi.org/10.1016/j.tet.2025.134978","title":"Novel piperazine derivatives as MAO-B inhibitors: Design, synthesis and computational exploration through molecular docking, MD simulations, MM-PBSA and DFT studies","display_name":"Novel piperazine derivatives as MAO-B inhibitors: Design, synthesis and computational exploration through molecular docking, MD simulations, MM-PBSA and DFT studies","publication_year":2025,"publication_date":"2025-10-03","ids":{"openalex":"https://openalex.org/W4414801064","doi":"https://doi.org/10.1016/j.tet.2025.134978"},"language":"en","primary_location":{"id":"doi:10.1016/j.tet.2025.134978","doi":"https://doi.org/10.1016/j.tet.2025.134978","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.tet.2025.134978","pdf_url":null,"source":{"id":"https://openalex.org/S205754296","display_name":"Tetrahedron","issn_l":"0040-4020","issn":["0040-4020","1464-5416"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Tetrahedron","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5101431214","display_name":"Muhammad Haroon","orcid":"https://orcid.org/0009-0000-2803-4630","observed_orcids":["https://orcid.org/0009-0000-2803-4630"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Haroon","raw_affiliation_strings":["Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081295762","display_name":"Razia Noreen","orcid":"https://orcid.org/0000-0001-9269-1117","observed_orcids":["https://orcid.org/0000-0001-9269-1117"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Razia Noreen","raw_affiliation_strings":["Department of Biochemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076482431","display_name":"Ameer Fawad Zahoor","orcid":"https://orcid.org/0000-0003-2127-8848","observed_orcids":["https://orcid.org/0000-0003-2127-8848"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Ameer Fawad Zahoor","raw_affiliation_strings":["Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":"https://orcid.org/0000-0003-2127-8848","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108020976","display_name":"Muhammad Irfan","orcid":"https://orcid.org/0000-0002-1060-4436","observed_orcids":["https://orcid.org/0000-0002-1060-4436"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Irfan","raw_affiliation_strings":["Department of Pharmaceutics, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutics, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078917076","display_name":"Atta ul Haq","orcid":"https://orcid.org/0000-0003-2975-6381","observed_orcids":["https://orcid.org/0000-0003-2975-6381"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Atta ul Haq","raw_affiliation_strings":["Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077319889","display_name":"Shahla Faisal","orcid":"https://orcid.org/0000-0002-6303-5986","observed_orcids":["https://orcid.org/0000-0002-6303-5986"]},"institutions":[{"id":"https://openalex.org/I194348271","display_name":"Government College University, Faisalabad","ror":"https://ror.org/051zgra59","country_code":"PK","type":"education","lineage":["https://openalex.org/I194348271"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Shahla Faisal","raw_affiliation_strings":["Department of Statistics, Government College University Faisalabad, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Statistics, Government College University Faisalabad, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I194348271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101818295","display_name":"Sajjad Ahmad","orcid":"https://orcid.org/0000-0003-1513-5293","observed_orcids":["https://orcid.org/0000-0003-1513-5293"]},"institutions":[{"id":"https://openalex.org/I142732210","display_name":"University of Engineering and Technology Lahore","ror":"https://ror.org/0051w2v06","country_code":"PK","type":"education","lineage":["https://openalex.org/I142732210"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Sajjad Ahmad","raw_affiliation_strings":["Department of Chemistry, University of Engineering and Technology Lahore, Faisalabad Campus, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Engineering and Technology Lahore, Faisalabad Campus, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I142732210"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004038047","display_name":"Mariusz Mojzych","orcid":"https://orcid.org/0000-0002-9884-6068","observed_orcids":["https://orcid.org/0000-0002-9884-6068"]},"institutions":[{"id":"https://openalex.org/I4210113250","display_name":"Mazovian University in P\u0142ock","ror":"https://ror.org/0266k9652","country_code":"PL","type":"education","lineage":["https://openalex.org/I4210113250"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Mariusz Mojzych","raw_affiliation_strings":["Faculty of Health Sciences Collegium Medicum, The Mazovian Academy in Plock, Pl. D\u0105browskiego 2, 09-402 P\u0142ock, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Faculty of Health Sciences Collegium Medicum, The Mazovian Academy in Plock, Pl. D\u0105browskiego 2, 09-402 P\u0142ock, Poland","institution_ids":["https://openalex.org/I4210113250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016850709","display_name":"Freeha Hafeez","orcid":"https://orcid.org/0000-0001-6016-5606","observed_orcids":["https://orcid.org/0000-0001-6016-5606"]},"institutions":[{"id":"https://openalex.org/I195024194","display_name":"Riphah International University","ror":"https://ror.org/02kdm5630","country_code":"PK","type":"education","lineage":["https://openalex.org/I195024194"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Freeha Hafeez","raw_affiliation_strings":["Department of Chemistry, Riphah International University Islamabad, Faisalabad Campus, Faisalabad-38000, Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Riphah International University Islamabad, Faisalabad Campus, Faisalabad-38000, Pakistan","institution_ids":["https://openalex.org/I195024194"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018621969","display_name":"M. A. Bhat","orcid":"https://orcid.org/0000-0001-8426-4692","observed_orcids":["https://orcid.org/0000-0001-8426-4692"]},"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":true,"raw_author_name":"Mashooq Ahmad Bhat","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia","institution_ids":["https://openalex.org/I28022161"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5018621969","https://openalex.org/A5076482431","https://openalex.org/A5081295762"],"corresponding_institution_ids":["https://openalex.org/I194348271","https://openalex.org/I28022161"],"apc_list":{"value":3680,"currency":"USD","value_usd":3680},"apc_paid":null,"fwci":0.2787,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.43587742,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"188","issue":null,"first_page":"134978","last_page":"134978"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.40630000829696655,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.40630000829696655,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.267300009727478,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.2502000033855438,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mao-b-inhibitors","display_name":"monoamine oxidase B inhibitors","score":0.972000002861023},{"id":"https://openalex.org/keywords/piperazine-derivatives","display_name":"piperazine derivatives","score":0.9869999885559082},{"id":"https://openalex.org/keywords/triazole-derivatives","display_name":"triazole derivatives","score":0.8190000057220459},{"id":"https://openalex.org/keywords/parkinson-s-disease","display_name":"Parkinson's disease","score":0.9909999966621399},{"id":"https://openalex.org/keywords/ultrasound-assisted-synthesis","display_name":"sonochemical synthesis","score":0.8360000252723694},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8130000233650208},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9549999833106995},{"id":"https://openalex.org/keywords/mm-pbsa-binding-free-energy","display_name":"MM-PBSA binding free energy","score":0.8690000176429749},{"id":"https://openalex.org/keywords/dft-calculations","display_name":"DFT calculations","score":0.8240000009536743},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.902999997138977},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.4230000078678131}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9412999749183655},{"id":"https://openalex.org/C2776201271","wikidata":"https://www.wikidata.org/wiki/Q409292","display_name":"Piperazine","level":2,"score":0.9088000059127808},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7001000046730042},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5805000066757202},{"id":"https://openalex.org/C2776300020","wikidata":"https://www.wikidata.org/wiki/Q422423","display_name":"Bromide","level":2,"score":0.5740000009536743},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5501000285148621},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.492000013589859},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4185999929904938},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.415800005197525},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.38600000739097595},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.36419999599456787},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.36149999499320984},{"id":"https://openalex.org/C2777907353","wikidata":"https://www.wikidata.org/wiki/Q903341","display_name":"Triazole","level":2,"score":0.3596000075340271},{"id":"https://openalex.org/C2781002465","wikidata":"https://www.wikidata.org/wiki/Q161297","display_name":"1,2,3-Triazole","level":2,"score":0.2946999967098236},{"id":"https://openalex.org/C2776024655","wikidata":"https://www.wikidata.org/wiki/Q410867","display_name":"Monoamine oxidase","level":3,"score":0.2928999960422516},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.28459998965263367},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.28049999475479126},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.2775000035762787},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.26330000162124634}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.tet.2025.134978","doi":"https://doi.org/10.1016/j.tet.2025.134978","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.tet.2025.134978","pdf_url":null,"source":{"id":"https://openalex.org/S205754296","display_name":"Tetrahedron","issn_l":"0040-4020","issn":["0040-4020","1464-5416"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Tetrahedron","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6240000128746033,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G4653694747","display_name":null,"funder_award_id":"ORF-2025-740","funder_id":"https://openalex.org/F4320321145","funder_display_name":"King Saud University"}],"funders":[{"id":"https://openalex.org/F4320321145","display_name":"King Saud University","ror":"https://ror.org/02f81g417"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":78,"referenced_works":["https://openalex.org/W74572099","https://openalex.org/W972552061","https://openalex.org/W1479935944","https://openalex.org/W1496632093","https://openalex.org/W1963886368","https://openalex.org/W1966641304","https://openalex.org/W1977511801","https://openalex.org/W1978182027","https://openalex.org/W1985827740","https://openalex.org/W1986867837","https://openalex.org/W1991128766","https://openalex.org/W1998890124","https://openalex.org/W2017028455","https://openalex.org/W2021832765","https://openalex.org/W2022042292","https://openalex.org/W2022383539","https://openalex.org/W2029767858","https://openalex.org/W2031596719","https://openalex.org/W2031822741","https://openalex.org/W2032760290","https://openalex.org/W2033015524","https://openalex.org/W2034948450","https://openalex.org/W2035704072","https://openalex.org/W2040908528","https://openalex.org/W2043737083","https://openalex.org/W2044172327","https://openalex.org/W2069154304","https://openalex.org/W2069728352","https://openalex.org/W2082953267","https://openalex.org/W2089915293","https://openalex.org/W2094063039","https://openalex.org/W2143352735","https://openalex.org/W2162175064","https://openalex.org/W2279909208","https://openalex.org/W2321692260","https://openalex.org/W2621092024","https://openalex.org/W2766165186","https://openalex.org/W2772600885","https://openalex.org/W2782902708","https://openalex.org/W2783421922","https://openalex.org/W2786408577","https://openalex.org/W2787324869","https://openalex.org/W2860791603","https://openalex.org/W2895038609","https://openalex.org/W2908548900","https://openalex.org/W3006012411","https://openalex.org/W3032956014","https://openalex.org/W3037267718","https://openalex.org/W3111764970","https://openalex.org/W3114602566","https://openalex.org/W4210713621","https://openalex.org/W4280489158","https://openalex.org/W4288068980","https://openalex.org/W4296622569","https://openalex.org/W4310170726","https://openalex.org/W4317685885","https://openalex.org/W4321787493","https://openalex.org/W4322501422","https://openalex.org/W4361029999","https://openalex.org/W4379230196","https://openalex.org/W4387514242","https://openalex.org/W4393985050","https://openalex.org/W4399557073","https://openalex.org/W4401479780","https://openalex.org/W4401793487","https://openalex.org/W4404639810","https://openalex.org/W4404644450","https://openalex.org/W4404842120","https://openalex.org/W4405895517","https://openalex.org/W4406097970","https://openalex.org/W4406715993","https://openalex.org/W4406741739","https://openalex.org/W4407900917","https://openalex.org/W4408302364","https://openalex.org/W4409004432","https://openalex.org/W4410091021","https://openalex.org/W4410522928","https://openalex.org/W4410996897"],"related_works":["https://openalex.org/W2786408577","https://openalex.org/W4410246427","https://openalex.org/W6977432456","https://openalex.org/W7210290149","https://openalex.org/W3186766279","https://openalex.org/W7165178815","https://openalex.org/W1976628355","https://openalex.org/W4307765675","https://openalex.org/W7162289056","https://openalex.org/W7119494793"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2025-10-10T00:00:00"}
