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Quantum chemical calculations, molecular docking and ADMET studies of trans-4-(trifluoromethyl)cinnamic acid

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Title Quantum chemical calculations, molecular docking and ADMET studies of trans-4-(trifluoromethyl)cinnamic acid
 
Creator Jeyavijayan, S
Ramuthai, M
Shiney, A
 
Subject DFT
trans-4-(Trifluoromethyl)cinnamic acid
Vibrational assignments
Docking
ADMET
 
Description 21-32
trans-4-(Trifluoromethyl) cinnamic acid (4TFCA) has a -C=C- double bond among the aromatic system and the carboxyl
ring which disturbed the π-electrons of the molecule. The geometrical parameters of 4TFCA is computed using the
DFT/B3LYP by higher basis set (6-311++G(d,p)) and the frontier molecular orbital analysis is achieved. FTIR and FTRaman
spectra of 4TFCA have been obtained in the regions 4000-400 cm–1 and 4000-50 cm–1. The experimental vibrational
frequencies are in good coordination with the calculated wavenumbers. The absorption spectra of 4TFCA have been
calculated by using the time dependent/density functional theory approach. The stability of a molecule rising from hyperconjugative
π →π* exchanges and charge delocalization has been calculated using natural bond orbital (NBO) analysis. The
thermodynamic and charge responses have been studied. In addition, the results of molecular docking reveal that the
molecule 4TFCA has the highest binding energy (–6.10 kcal/mol) with the histone deacetylase inhibitor (HDAC8). To
understand the molecule’s drug likeness, ADMET analysis has also been studied.
 
Date 2024-01-23T10:11:37Z
2024-01-23T10:11:37Z
2024-01
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63225
https://doi.org/10.56042/ijc.v63i1.785
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(01) [Jan 2024]