Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest energy value structure, that structure is only used for further...
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| Главные авторы: | , , , , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Elsevier
2023-12-01
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| Серии: | Chemical Physics Impact |
| Предметы: | |
| Online-ссылка: | http://www.sciencedirect.com/science/article/pii/S2667022423001032 |
| Метки: |
Нет меток, Требуется 1-ая метка записи!
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