Abstract

To explore the binding mechanism between pyrrol-2-one−triazole hybrids and HIV-1 protease, the AutoDock software was used for molecular docking between 24 types of pharmacoactive hybrids as ligands and HIV-1 protease as a receptor. Subsequently, the parameters regarding the binding of the ligand and the receptor, such as root mean square deviation (RMSD), hydrogen bond, etc. were analyzed based on molecular dynamics simulation. By analyzing the hydrogen bond and the changes in conformation, it has been found that the ligand had transient flip-flop movement in the first 0.5 ns, and the hydrogen bonds formed between the triazole group and GLY48 (amino acid residue) played an essential role in the process of receptor-ligand binding.

中文翻译：

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吡咯-2-一-三唑杂种与HIV-1蛋白酶相互作用的动力学模拟

摘要

为了探索吡咯-2-酮-三唑杂合体与HIV-1蛋白酶之间的结合机制，使用AutoDock软件将24种类型的药物活性杂合体作为配体与HIV-1蛋白酶作为受体之间的分子对接。随后，基于分子动力学模拟，分析了关于配体与受体结合的参数，例如均方根偏差（RMSD），氢键等。通过分析氢键和构象变化，发现配体在前0.5 ns内具有瞬时触发器运动，并且三唑基团与GLY48（氨基酸残基）之间形成的氢键起着至关重要的作用。在受体-配体结合过程中。