A series of new substituted 2‐amino‐3‐cyano‐4H‐chromene derivatives have been synthesised by one pot multicomponent reaction of substituted benzaldehyde, malononitrile and 4‐chloro resorcinol. All the synthesised compounds have been characterised using FT‐IR, 1H NMR, 13C NMR and HR‐MS spectra and screened for bioactivities such as swarming behaviour, biofilm formation, biofilm disruption, urease production in Proteus mirabilis. Whereas swarming inhibition was shown by all synthesized chromene derivatives, biofilm inhibition was shown only by nitrophenyl and fluorophenyl substituted chromene derivatives. Interestingly, urease activity was shown by meta substituted nitrophenyl and fluorophenyl derivatives. Quantitative polymerase chain (qPCR) reaction used to investigate the molecular mechanism of most active chromene derivatives showed prominent down regulations of urease enzyme genes. Molecular docking study against urease supported the observed bioactive effect and provide valuable insights into the binding modes and affinities of these new chromene derivatives. The per‐residue interaction analysis proposed the involvement of non‐bonded (steric and electrostatic) and bonded (hydrogen bonding and pi‐pi stacking) interactions with the active site.

中文翻译：

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新型多取代2-氨基-3-氰基-4H-色烯衍生物的合成、生物和分子对接研究

通过取代苯甲醛、丙二腈和4-氯间苯二酚的一锅多组分反应合成了一系列新型取代2-氨基-3-氰基-4H-色烯衍生物。所有合成的化合物均已使用 FT-IR 进行表征，1核磁共振氢谱,13C NMR 和 HR-MS 谱并筛选生物活性，例如蜂群行为、生物膜形成、生物膜破坏、脲酶产生奇异变形杆菌。尽管所有合成的色烯衍生物均显示出群聚抑制作用，但仅硝基苯基和氟苯基取代的色烯衍生物显示出生物膜抑制作用。有趣的是，间位取代的硝基苯基和氟苯基衍生物显示出脲酶活性。用于研究大多数活性色烯衍生物分子机制的定量聚合酶链（qPCR）反应显示脲酶基因显着下调。针对脲酶的分子对接研究支持了观察到的生物活性效应，并为这些新色烯衍生物的结合模式和亲和力提供了有价值的见解。每个残基相互作用分析提出了与活性位点的非键合（空间和静电）和键合（氢键和π-π堆积）相互作用。