Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity
M. Sathisha,b, G. Meenakshi c, S. Xavierb,d and S. Sebastian b
aResearch Scholar, Manonmaniam Sundaranar University, Thirunelveli 627012, India
bDepartment of Physics, St. Joseph's College of Arts and Science (Autonomous), Cuddalore, Tamilnadu 607 001, India
cDepartment of Physics, Kanchi Mamunivar Center for Post Graduate Studies and Research, Lawspet, Puducherry 605 008, India
dResearch Scholar, Bharathiyar University, Coimbatore, India
Received: September 10, 2016; In final form: March 22, 2017
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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.

DOI: 10.12693/APhysPolA.131.1512
PACS/topics: conformational analysis, molecular geometry, molecular docking, p-coumaric acid, hydrogen bonding, TGA