Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity

Molecular structure, electronic, topology and non-covalent interaction of 4-(Bis(2-chloroethyl)amino)-L-phenylalanine- Anti-blood cancer activity

In this study, it is attempted to scrutinize the global minimum energy structure of anti-blood cancer drug 4-(Bis(2-chloroethyl)amino)-L-phenylalanine (4B2CA-LPA) and functionalized density functional theory (DFT) calculations regarding their geometries, topological features of covalent, non-covalen...

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Bibliographic Details
Main Authors: K. Parveen Begaum, T. Prabhu, M. Thirunavukkarasu, P. Sangeetha, Saleem Javed, Jamal M. Khaled, Ghulam Abbas, S. Muthu
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
Density functional theory
Natural bond orbital analysis, Atoms in molecule (AIM), Reduced density gradient (RDG)
Molecular docking
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001123

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http://www.sciencedirect.com/science/article/pii/S2667022423001123

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