单胺氧化酶B是神经退行性疾病如阿尔茨海默氏症和帕金森氏症的关键治疗靶点,因为它们有助于分解神经递质,如大脑中的多巴胺。寻找有效的单胺氧化酶B抑制剂是一个热门话题,作为当代治疗干预有许多缺点。目前可获得FDA批准的单胺氧化酶抑制剂,如safinamide,司来吉兰和雷沙吉兰也有多种副作用,如抑郁和失眠。在寻找有效的单胺氧化酶B抑制剂时,相当大,已经发现了不同的化学实体,包括查尔酮。查尔酮是一种著名的结构框架,其单胺氧化酶B抑制活性已被深入研究。查尔酮(1,3-二苯基-2-丙烯-1-酮)基化合物和1,4-二苯基-2-丁烯的结构相似性,一种公认的MAO-B抑制剂,解释了它们的MAO-B抑制活性。因此,研究人员已经尝试对查尔酮支架进行多次修改,以仔细检查取代对分子效力的影响。在这项工作中,我们概述了迄今为止文献中可用的各种查尔酮类似物与单胺氧化酶B的对接研究结果,以了解取代基的相互作用模式和影响。在这里,我们专注于所报道的查尔酮衍生物与单胺氧化酶B的活性位点之间的相互作用以及取代对这些相互作用的影响。使用说明取代基或结构修饰对这些相互作用的相互作用和影响的详细图像来支持对接结果。
Monoamine oxidase B is a crucial therapeutic target for neurodegenerative disorders like Alzheimer\'s and Parkinson\'s since they assist in disintegrating neurotransmitters such as dopamine in the brain. Pursuing efficacious monoamine oxidase B inhibitors is a hot topic, as contemporary therapeutic interventions have many shortcomings. Currently available FDA-approved monoamine oxidase inhibitors like safinamide, selegiline and rasagiline also have a variety of side effects like depression and insomnia. In the quest for a potent monoamine oxidase B inhibitor, sizeable, diverse chemical entities have been uncovered, including chalcones. Chalcone is a renowned structural framework that has been intensively explored for its monoamine oxidase B inhibitory activity.The structural resemblance of chalcone (1,3-diphenyl-2-propen-1-one) based compounds and 1,4-diphenyl- 2-butene, a recognized MAO-B inhibitor, accounts for their MAO-B inhibitory activity. Therefore, multiple revisions to the chalcone scaffold have been attempted by the researchers to scrutinize the implications of substitutions onthe molecule\'s potency. In this work, we outline the docking investigation results of various chalcone analogues with monoamine oxidase B available in the literature until now to understand the interaction modes and influence of substituents. Here we focused on the interactions between reported chalcone derivatives and the active site of monoamine oxidase B and the influence of substitutions on those interactions. Detailed images illustrating the interactions and impact of the substituents or structural modifications on these interactions were used to support the docking results.