Molecular docking analysis of imidazole derivatives and polybenzimidazole analogs as inhibitors of superoxide dismutase (SOD) and xanthine oxidase (XO)

机译：咪唑衍生物和聚苯并咪唑类似物作为超氧化物歧化酶（SOD）和黄嘌呤氧化酶（XO）抑制剂的分子对接分析

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The present study describes, molecular docking analysis of Imidazole derivatives and Polybenzimidazole (PBI) analogs as inhibitors of Superoxide dismutase (SOD) and Xanthine oxidase (XO). Twelve imidazole derivatives and twelve PBI analogs were evaluated on the docking behaviour of SOD and XO using PatchDock. Docking studies revealed that 1-Ethylimidazole and pyridine-PBI (1 Unit) showed the least atomic contact energy (-15.60 & -200.60 kcal/mol) with that of SOD. Similarly 1-Imidazole and pyridine-PBI (1 Unit) showed the least atomic contact energy (-68.01 & -80.88 kcal/mol) with that of XO. Hence, the results of this present study exhibited the potential of these Imidazole derivatives and Polybenzimidazole (PBI) analogs as SOD and XO inhibitory agents.

机译：本研究描述了咪唑衍生物和聚苯并咪唑（PBI）类似物作为超氧化物歧化酶（SOD）和黄嘌呤氧化酶（XO）抑制剂的分子对接分析。使用PatchDock对12种咪唑衍生物和12种PBI类似物的SOD和XO对接行为进行了评估。对接研究表明，1-乙咪唑和吡啶-PBI（1单位）与SOD的原子接触能最小（-15.60和-200.60 kcal / mol）。类似地，1-咪唑和吡啶-PBI（1单位）与XO的原子接触能量最小（-68.01和-80.88 kcal / mol）。因此，本研究的结果显示了这些咪唑衍生物和聚苯并咪唑（PBI）类似物作为SOD和XO抑制剂的潜力。

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来源
《2017 IEEE International Conference on Smart Technologies and Management for Computing, Communication, Controls, Energy and Materials》|2017年|513-516|共4页
会议地点 Chennai(IN)
作者
Vijayakumar Veeraragavan; Radhakrishnan Narayanaswamy; Rameshkumar Chidambaram;
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作者单位

Organic Chemistry Laboratory, Department of Chemistry, Veltech Dr. RR Dr. SR University, Chennai, Tamil Nadu, India;

Bio Waste Management Laboratory, Vel Tech Technology Incubator, Veltech Dr. RR Dr. SR University, Chennai, Tamil Nadu, India;

Organic Chemistry Laboratory, Department of Chemistry, Veltech Dr. RR Dr. SR University, Chennai, Tamil Nadu, India;

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正文语种 eng
中图分类
关键词
Amino acids; Inhibitors; Fuel cells; Proteins; Metals; Conferences;

机译：氨基酸;抑制剂;燃料细胞;蛋白质;金属;会议;;

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Molecular docking analysis of imidazole derivatives and polybenzimidazole analogs as inhibitors of superoxide dismutase (SOD) and xanthine oxidase (XO)

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