A comparative study of the binding modes of SLC-0111 and its analogues in the hCA II and hCA IX active sites using QM/MM, molecular docking, MM-GBSA and MD approaches.

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作者： Varun,Chahal ^[1] ; Sonam,Nirwan ^[1] ; Rita,Kakkar ^[2]

作者单位： Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi 110007, India. ^[1] Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi 110007, India. Electronic address: ritakakkar10@gmail.com. ^[2]

关键词 Anti-cancer DFT Docking IFD MD SLC-0111 hCA IX

主题词抗原, 肿瘤(Antigens, Neoplasm);碳酸酐酶Ⅱ(Carbonic Anhydrase II);碳酸酐酶抑制剂(Carbonic Anhydrase Inhibitors);催化域(Catalytic Domain);人类(Humans);亲水和疏水相互作用(Hydrophobic and Hydrophilic Interactions);苯脲化合物(Phenylurea Compounds);蛋白质结合(Protein Binding);量子论(Quantum Theory);结果可重复性(Reproducibility of Results);静电(Static Electricity);磺胺类(Sulfonamides);三嗪类(Triazines)

DOI 10.1016/j.bpc.2020.106439

PMID 32738591

发布时间 2021-05-10

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Biophysical chemistry

2020年265卷

106439页

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A comparative study of the binding modes of SLC-0111 and its analogues in the hCA II and hCA IX active sites using QM/MM, molecular docking, MM-GBSA and MD approaches.

Biophysical chemistry

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Biophysical chemistry

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A comparative study of the binding modes of SLC-0111 and its analogues in the hCA II and hCA IX active sites using QM/MM, molecular docking, MM-GBSA and MD approaches.

Biophysical chemistry

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Biophysical chemistry

相关期刊

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