关于 4-甲基-3-[2-(4-硝基苯基)-1,3-二氧代-2,3-二氢-1H-异吲哚-5-氨基]苯甲酸:一种有效的巴塞杜氏病抑制剂的结构、电子学、键合性质、NBO 分析、热力学性质、分子对接和 MM-GBSA 评估的 DFT 研究

E. Edache, A. Uzairu, P. Mamza, G. Shallangwa, M. T. Ibrahim
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DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease
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