Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

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.

Bioprospecting certain freshwater-derived fungi for phenolic compounds with special emphasis on antimicrobial and larvicidal activity of methyl gallate and p-coumaric Acid

“…On the other hand, the results of the present study disagree with the findings of Sathish et al, they reported that p-coumaric acid showed high effect against Staphylococcus aureus and Escherichia coli and moderate effect on Streptococcus pyogenes and Klebsiella pneumonia while it had no effect on Salmonella typhi [44]. The observed different response of the same bacterial species to p-coumaric acid may be attributed to the difference in strains.…”

Application of Box-Behnken design for optimization of phenolics extraction from Leontodon hispidulus in relation to its antioxidant, anti-inflammatory and cytotoxic activities

“…Chlorogenic acid as a major component of Morus nigra was reported to inhibit prostate carcinoma PC3 47 . Similarly, ρ -coumaric acid showed a good cytotoxic activity against gastric cancer 48 and lung cancer 49 . Moreover, protocatechuic acid and chlorogenic acid demonstrated a promising cytotoxic activity against both colon and liver cancer 50 .…”

Nonleachable Antibacterial Nanocellulose with Excellent Cytocompatible and UV-Shielding Properties Achieved by Counterion Exchange with Nature-Based Phenolic Acids

“…The earlier degradation of the PCA-Q-NFC1.0 film was mainly attributed to the dehydroxylation and decarboxylation of the PCA moieties. 47 A higher thermal residue (19.6% vs 15.4%) was achieved for the PCA-Q-NFC1.0 film presumably due to the formation of acidpromoted residues. 48 From their DTG curves in Figure 4b, Q-NFC1.0 exhibited dual peaks, while the triple ones were visible for PCA-Q-NFC1.0.…”

“…It can be seen that the onset degradation temperature ( T onset ) of the PCA-Q-NFC1.0 film was 203 °C, lower than that of the Q-NFC1.0 one (247 °C). The earlier degradation of the PCA-Q-NFC1.0 film was mainly attributed to the dehydroxylation and decarboxylation of the PCA moieties . A higher thermal residue (19.6% vs 15.4%) was achieved for the PCA-Q-NFC1.0 film presumably due to the formation of acid-promoted residues .…”

“…From their DTG curves in Figure b, Q-NFC1.0 exhibited dual peaks, while the triple ones were visible for PCA-Q-NFC1.0. A new peak at 216 °C was presumably assigned to the thermal decomposition of anchored PCA moieties . The peak at 285 °C assigned to thermal degradation of QA groups in the Q-NFC1.0 increased to 302 °C after the incorporation of PCA moieties.…”