zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-1016Research ArticleАННОТАЦИИ АНГЛОЯЗЫЧНЫХ СТАТЕЙABSTRACTS ENGLISH-LANGUAGE ARTICLESСочетание спектроскопических методов и молекулярного докинга для оценки влияния антиконвульсанта окскарбазепина на конформацию сывороточного альбумина человека и его связывающие свойстваCombined Multispectroscopic and Molecular Docking Assessments to the Effect of an Anticonvulsant, Oxcarbazepine on Human Serum Albumin Conformation and Its Binding PropertiesManjushreeM.ManjushreeM.

Кришнамуртипурам, Мисуру, Карнатака

 Манасаганготри, Майсур, Карнатака 

Krishnamurthypuram, Mysuru, Karnataka

Manasagangothri, Mysuru, Karnataka

RevanasiddappaH. D.RevanasiddappaH. D.

 Манасаганготри, Майсур, Карнатака 

Manasagangothri, Mysuru, Karnataka

hdrevanasiddappa@yahoo.comLLC & SDM Mahila Mahavidiaya; Университет МайсураDepartment of Chemistry, MMK & SDM Mahila Mahavidyalaya; Department of Chemistry, University of MysoreУниверситет МайсураDepartment of Chemistry, University of Mysore202224032022892286286Copyright © Manjushree M., Revanasiddappa H.D., 20222022Manjushree M., Revanasiddappa H.D.Manjushree M., Revanasiddappa H.D.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/1016

Взаимодействие окскарбазепина (OXZ) с сывороточным альбумином человека (САЧ) исследовано с помощью трехмерной флуоресценции, эмиссионной флуоресценции, УФ-видимой спектроскопии и молекулярного докинга. OXZ статически тушит флуоресценцию САЧ спонтанно и экзотермически. Анализ термодинамических параметров выявил участие водородных связей совместно с силами Ван-дер-Ваальса. Молекулярный докинг подтвердил, что OXZ связан с сайтом I САЧ. Сильная связь с OXZ (Kb » 105 л/моль) уменьшает вторичные окружающие и конформационные структуры САЧ, что предполагает его развертывание.

Elimination and distribution of drugs are affected by human serum albumin (HSA) interaction. In children and adults, specific types of seizures are controlled by oxcarbazepine (OXZ) alone or in combination with other medications. However, the OXZ interaction with HSA was probed through 3D fluorescence, emission fluorescence, UV-Vis spectroscopy, and molecular docking. OXZ statically quenched the HSA fluorescence spontaneously and exothermically. Thermodynamic parameters revealed the involvement of hydrogen bonds together with van der Waals forces. Molecular docking inspections confirmed that OXZ is bound to site I of HSA. Strong binding with OXZ (of Kb order 105 L/mol) reduced the secondary, microenvironmental, and conformational structures of HSA, suggesting that it unfolds. Thus, the assessment of such conformational details of OXZ–HSA binding is pivotal in surveying the efficacy of OXZ as a therapeutic operator and interpreting its pharmacokinetic properties.

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The authors declare that there are no conflicts of interest present.