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Natural product database is explored, and six small molecules are identified; having tolerable pharmacokinetics (low blood brain barrier, moderate clearance rate etc.) and quantum chemical properties are checked. Molecular docking study followed by molecular dynamics give insights into the effective interactions at the ATP pocket. Ligands are screened by MM\u2010GBSA\/NMA protocol, followed by estimation of unbinding potential of mean force (PMF) using well\u2010tempered metadynamics. Well\u2010tempered metadynamics confirmed unbinding PMF of \u221223.71\u2009kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    for CNP0199214 and \u221214.81\u2009kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    for MSC1186 (Lig_ref) to a relative difference in PMF of the screened ligand to be \u22487\u2009kcal mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    . A probable gating mechanism is observed for the reference ligand (Lig_ref) at the protein interface resulting multiple minima in PMF, whereas Lig_4 (CNP0199214) exhibits greater affinity toward the active pocket and therefore choice for a potent compound.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500204","type":"journal-article","created":{"date-parts":[[2025,11,23]],"date-time":"2025-11-23T14:25:56Z","timestamp":1763907956000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring the Structural Dynamics of SRPK1 to Identify Competitive Inhibitors via Molecular Modeling Techniques"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-5431-3338","authenticated-orcid":false,"given":"Shreya","family":"Mukherjee","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Biology Indian Institute of Technology (ISM)  Dhanbad Dhanbad 826004 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-8885-1247","authenticated-orcid":false,"given":"Abhishek","family":"Bera","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology Indian Institute of Technology (ISM)  Dhanbad Dhanbad 826004 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0331-2670","authenticated-orcid":false,"given":"Niladri","family":"Patra","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology Indian Institute of Technology (ISM)  Dhanbad Dhanbad 826004 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,11,23]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41568-020-00329-7"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jncc.2024.05.001"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10238-023-01054-9"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/cncr.23448"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/scientificamerican0996-62"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.4061\/2011\/794089"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/369678a0"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/path.4767"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/35102167"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11010-013-1641-7"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/s13277-015-3289-2"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1158\/0008-5472.CAN-05-4065"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12032-014-0914-7"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0051030"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.91.23.10824"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1635129100"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tranon.2021.101077"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2018.01.013"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.3389\/fgene.2022.902718"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2022.115161"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1124\/mol.114.097345"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.6b01048"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c01705"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.18632\/aging.202301"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks1200"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00478-9"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules21040476"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab255"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"e_1_2_9_32_1","volume":"2","author":"O\u2019Boyle N. 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