Vibrational spectroscopic, DFT studies and molecular docking on (2R)-2-acetamido-N-benzyl-3-methoxy propanamide as an antineuropathic pain drug

Anuradha, A.; Saji, Rinnu Sara; Varghese, Mariam G.; Muthu, S.; Prasana, Johanan Christian

doi:10.1016/j.matpr.2020.07.465

Cited by 4 publications

(1 citation statement)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Electron Localization Function (ELF) uses the idea of finding an electron in the likely neighbourhood that has same spin like that of the reference electron. ELF analysis gives information on structure, bonding and reactivity [40]. The ELF values are colour coded.…”

Section: Electron Localization Functionsmentioning

confidence: 99%

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

Saji¹,

Prasana²,

Muthu³

et al. 2021

Heliyon

Self Cite

View full text Add to dashboard Cite

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311þþG(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.

show abstract

Section: Electron Localization Functionsmentioning

confidence: 99%