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...

Deskribapen osoa

Xehetasun bibliografikoak

Egile Nagusiak:	S. Kanchana, T. Kaviya, P. Rajkumar, M.Dhinesh Kumar, N. Elangovan, S. Sowrirajan
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	Elsevier 2023-12-01
Saila:	Chemical Physics Impact
Gaiak:	Computational (DFT) Solvents effect Docking Topological analysis NBO
Sarrera elektronikoa:	http://www.sciencedirect.com/science/article/pii/S2667022423001032
Etiketak:	Etiketa erantsi Etiketarik gabe, Izan zaitez lehena erregistro honi etiketa jartzen!