Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib

The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 kcal/mol, which is confirmed by LP(1)-C19 to antibonding π*(C13-C14). Electron localization and delocalization areas are confir...

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Bibliographic Details
Main Authors: T. Kaviya, P. Rajkumar, N. Elangovan, T. Arulmozhi, S. Sowrirajan, Natarajan Arumugam, Abdulrahman I. Almansour, Sakkarapalayam M. Mahalingam
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
DFT
Solvents effect
Docking
Topological analysis
NBO
Fukui function
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001548

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http://www.sciencedirect.com/science/article/pii/S2667022423001548

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