Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches

Spectroscopic (FT-IR and FT-Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches

This work presents the quantum chemical calculations of the monomer and dimer of benznidazole using density functional theory (DFT) at the B3LYP/6−311++G(d,2p) level of theory. A one-dimensional potential energy surface scan was carried out across flexible bonds to find the minimum energy structure....

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Bibliographic Details
Main Authors: Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, Alejandro Pedro Ayala
Format: Article
Language:English
Published: Elsevier 2025-02-01
Series:Heliyon
Subjects:
Molecular docking
Benznidazole
Natural bond orbital
Reduced density gradient
PDOS
Vibrational spectra
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844025004840

Internet

http://www.sciencedirect.com/science/article/pii/S2405844025004840

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