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

Autor:	A. Anuradha, Johanan Christian Prasana, S. Muthu, Mariam G. Varghese, Rinnu Sara Saji
Rok vydání:	2022
Předmět:	010302 applied physics chemistry.chemical_compound Ft raman chemistry Computational chemistry 0103 physical sciences Electrophile 02 engineering and technology 021001 nanoscience & nanotechnology 0210 nano-technology 01 natural sciences Propanamide Natural bond orbital
Zdroj:	Materials Today: Proceedings. 50:2615-2622
ISSN:	2214-7853
Popis:	Spectroscopic characterization of (2R)-2-acetamido-N-benzyl-3-methoxy propanamide was carried out. Experimental results of FT-IR and FT Raman were compared to the computational results obtained using DFT calculations. The complete vibrational assignment for wavenumbers were done using PED. Energy gap using HOMO-LUMO was obtained. Low electrophilicity index value of the title compound predicts its biologically active nature. The reactive sites were predicted using MEP plot. Stabilization energies and donor–acceptor interactions were studied using NBO analysis. Molecular docking studies was carried out to establish the potential of the chemical to act as an antineuropathic pain drug. The protein–ligand interactions for 2ILK protein with the title compound explains its ability to act as an antineuropathic pain drug.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fca01da6c18a4f0328c2939caf89fc18 https://doi.org/10.1016/j.matpr.2020.07.465 Zobrazit plný text záznamu Full Text from ScienceDirect