Understanding molecular level properties of N(n-butyl)-N′-[p-chlorophenoxy) acetyl]urea by density functional, molecular docking and molecular dynamics computations

Understanding molecular level properties of N(n-butyl)-N′-[p-chlorophenoxy) acetyl]urea by density functional, molecular docking and molecular dynamics computations

Geometry optimization was made for N-(n-butyl)-N′-[(p-chlorophenoxy) acetyl] Urea (BPCAU), employing DFT/B3LYP/6–311++G(d,p) level of theory. The computations revealed the presence of intra-molecular hydrogen bond. Same level of theory was used to obtain equilibrium structure parameters, valence for...

Full description

Saved in:
Bibliographic Details
Main Authors: J. Sunil, K. Srishailam, Thirunavukkarasu Muthu Kumar, G. Ramana Rao
Format: Article
Language:English
Published: Elsevier 2025-07-01
Series:Results in Chemistry
Subjects:
Vibrational spectra
DFT
Molecular docking
Molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715625004758
Tags: Add Tag
No Tags, Be the first to tag this record!
Login for hold and recall information

Internet

http://www.sciencedirect.com/science/article/pii/S2211715625004758

Similar Items