Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida 201310, India
10.22036/pcr.2022.343322.2108
Abstract
The objective of this work is to understand the potential of small natural dietary phytochemicals as inhibitors of cancer target enzymes. In this regard, Density Functional Theory (DFT) study and molecular docking analysis of five potential food phytochemicals e.g. crocetin (Cr), ellagic acid s(Ea), ferulic acid (Fe), dillapiole (Di), shogaol (Sh) have been performed. Also, two FDA approved anticancer drugs afinator and azacitidine were studied along with these molecules for comparison. The preliminary computational studies indicate the strength of these phytochemicals to bind strongly with the cancer target-DNA topoisomerase III beta. DFT studies are performed to understand the electronic structure and probable binding sites of these phytochemicals. Among the chosen five bioactive molecules, Cr is found to have the highest binding energy of -42.43 kcal/mol with DNA topoisomerase III beta. Although afinator drug has higher binding energy (-44.12 kcal/mol) than Cr, it has many side effects. Cr, being a natural compound with similar level of binding energy and less toxicity, is more appealing as a drug. The DFT analysis indicates Cr with lowest ionization energy, as the most reactive molecule
Sarkar, P., Srivastava, V., & Guin, M. (2023). A Comparative Study Through DFT Investigation and Molecular Docking Studies of Potential Dietary Phytochemicals Against Cancer Target-DNA Topoisomerase III. Physical Chemistry Research, 11(2), 391-408. doi: 10.22036/pcr.2022.343322.2108
MLA
Paratpar Sarkar; Vivek Srivastava; Mridula Guin. "A Comparative Study Through DFT Investigation and Molecular Docking Studies of Potential Dietary Phytochemicals Against Cancer Target-DNA Topoisomerase III". Physical Chemistry Research, 11, 2, 2023, 391-408. doi: 10.22036/pcr.2022.343322.2108
HARVARD
Sarkar, P., Srivastava, V., Guin, M. (2023). 'A Comparative Study Through DFT Investigation and Molecular Docking Studies of Potential Dietary Phytochemicals Against Cancer Target-DNA Topoisomerase III', Physical Chemistry Research, 11(2), pp. 391-408. doi: 10.22036/pcr.2022.343322.2108
VANCOUVER
Sarkar, P., Srivastava, V., Guin, M. A Comparative Study Through DFT Investigation and Molecular Docking Studies of Potential Dietary Phytochemicals Against Cancer Target-DNA Topoisomerase III. Physical Chemistry Research, 2023; 11(2): 391-408. doi: 10.22036/pcr.2022.343322.2108
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