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

• Authors: M. Sathish , G. Meenakshi , S. Xavier , S. Sebastian
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

conformational analysis; molecular geometry; molecular docking; p-coumaric acid; hydrogen bonding; TGA

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2017
• Volume: 131
• Issue: 6
• Pages: 1512-1518

Dates

published

2017-06

received

2016-09-10

(unknown)

2017-03-22

Contributors

author

M. Sathish

• Research Scholar, Manonmaniam Sundaranar University, Thirunelveli 627012, India
• Department of Physics, St. Joseph's College of Arts and Science (Autonomous), Cuddalore, Tamilnadu 607 001, India

author

G. Meenakshi

• Department of Physics, Kanchi Mamunivar Center for Post Graduate Studies and Research, Lawspet, Puducherry 605 008, India

author

S. Xavier

• Department of Physics, St. Joseph's College of Arts and Science (Autonomous), Cuddalore, Tamilnadu 607 001, India
• Research Scholar, Bharathiyar University, Coimbatore, India

author

S. Sebastian

• Department of Physics, St. Joseph's College of Arts and Science (Autonomous), Cuddalore, Tamilnadu 607 001, India

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Identifiers

DOI

10.12693/APhysPolA.131.1512