Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro-4-(4-Fluoro-1-Isopropyl-2-Methyl-1H-Benzo[d] Imidazol-6-yl) Pyrimidin-2-Amine,Polycyclic Aromatic Compounds

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Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4-Ethylpiperazin-1-yl)Methyl)Pyridin-2-yl)-5-Fluoro-4-(4-Fluoro-1-Isopropyl-2-Methyl-1H-Benzo[d] Imidazol-6-yl) Pyrimidin-2-Amine
Polycyclic Aromatic Compounds ( IF 2.4 ) Pub Date : 2023-09-07 , DOI: 10.1080/10406638.2023.2254896
N. Elangovan _{1,

2} , S. Sowrirajan ₂ , Natarajan Arumugam ₃ , B. Rajeswari ₄ , Shanty Mathew ₅ , C. Geetha Priya ₆ , B. R. Venkatraman ₆ , Sakkarapalayam M. Mahalingam ₇

Affiliation

B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d] imidazol-6-yl) pyrimidin-2-amine (TA) results. The NBO study...

中文翻译：

N-(5-((4-乙基哌嗪-1-基)甲基)吡啶-2-基)分子结构(TD-DFT、MEP、HOMO-LUMO)中溶剂效应的理论研究、拓扑分析和分子对接研究-5-氟-4-(4-氟-1-异丙基-2-甲基-1H-苯并[d]咪唑-6-基)嘧啶-2-胺

B3LYP/cc-pVDZ 生成最好的 N-(5-((4-乙基哌嗪-1-基)甲基)吡啶-2-基)-5-氟-4-(4-氟-1-异丙基-2-甲基) -1H-苯并[d]咪唑-6-基)嘧啶-2-胺(TA)结果。国家统计局的研究...

更新日期：2023-09-07

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