- Tytuł:
- Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity
- Autorzy:
-
Sathish, M.
Meenakshi, G.
Xavier, S.
Sebastian, S. - Tematy:
-
conformational analysis
molecular geometry
molecular docking
p-coumaric acid
hydrogen bonding
TGA - Pokaż więcej
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Powiązania:
- https://bibliotekanauki.pl/articles/1032309.pdf Link otwiera się w nowym oknie
- Opis:
- 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 anti-bacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.
- Dostawca treści:
- Biblioteka Nauki
Artykuł