硫脲类化合物作为酪氨酸激酶受体抑制剂的硅基研究

Budi Mulyati, Sri Sutjiningtyas, Herlina
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引用次数: 0

摘要

癌症是一种由蛋白质突变引起的疾病,它会导致细胞不受控制地增殖。抑制蛋白激酶的作用是阻止启动不受控制的细胞增殖过程的信号的一种方法。本研究旨在确定硫脲衍生的复合配体与蛋白酪氨酸激酶(PDB ID: 5LMA)的亲和力。每个配体与酪氨酸激酶受体的结合能范围为-87,62 ~ -95,26 kcal/mol。配体相互作用的百分比在80%以上。在氨基酸残基Leu 456、Leu 495、Ala 496、Ala 497、Arg 498和Val 500的活性位点上,酪氨酸激酶通过氢、烷基和烷基键与硫脲衍生化合物的配体结合。硫脲衍生化合物的药代动力学、毒性和利平斯基调节在抗癌候选药物方面取得了显著的成果。
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STUDY IN SILICO OF THIOUREA-DERIVED COMPOUNDS AS TYROSINE KINASE RECEPTOR INHIBITORS
Cancer is a disease caused by protein mutations, which cause cells to proliferate uncontrollably. Inhibiting the action of protein kinases is one method of preventing the signal that initiates the process of uncontrolled cell proliferation. This research aimed to determine the affinity of thiourea-derived compound ligands with the protein tyrosine kinase enzyme (PDB ID: 5LMA). The binding energy between each ligand and the tyrosine kinase receptor ranged from -87,62 to -95,26 kcal/mol. The percentage of ligand interactions varies above 80%. On the active site of the amino acid residues Leu 456, Leu 495, Ala 496, Ala 497, Arg 498, and Val 500, the tyrosine kinase enzyme binds to the ligands of thiourea-derived compounds via hydrogen, pi alkyl, and alkyl bonds. Pharmacokinetic, toxicity, and Lipinski regulation of thiourea-derived compounds yielded significant results as anticancer drug candidates.
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