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- Title
Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity.
- Authors
SATHISH, M.; MEENAKSHI, G.; XAVIER, S.; SEBASTIAN, S.
- Abstract
In this work an attempt is made to analysis of the possible different conformers of p-coumaric acid (PCA) by using density functional method. The total energy of four possible conformers were calculated by using B3LYP/6-311G(d,p) method. Computational result identifies that the most stable conformer of PCA is C2. The formation of inter- and intra-molecular hydrogen bonding between -OH and -COOH group gave the evidence for dimer formation for PCA molecule. The highest occupied-lowest unoccupied molecular orbital analysis shows that the negative electrostatic region situated over the -COOH group and positive electrostatic potential region are localized on ring system and all hydrogen. The PCA has been screened to anti-microbial activity and found to exhibit antibacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.
- Subjects
MOLECULAR docking; HYDROXYCINNAMIC acids; ANTIBACTERIAL agents; ANTINEOPLASTIC agents; DENSITY functionals
- Publication
Acta Physica Polonica: A, 2017, Vol 131, Issue 6, p1512
- ISSN
0587-4246
- Publication type
Article
- DOI
10.12693/APhysPolA.131.1512