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

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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Bibliographic Details
Main Authors: S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
Computational (DFT)
Solvents effect
Docking
Topological analysis
NBO
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001032

Internet

http://www.sciencedirect.com/science/article/pii/S2667022423001032

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