Molecular Docking and Energies Studies of 4-(Trifluoromethyl) pyridine-2-carboxylic acid
Keywords:
Energy, DFT, Molecular Docking
Abstract
The density functional theory (DFT) calculations were used to estimate the highest occupied molecular orbital (HOMO) – the lowest unoccupied molecular orbital (LUMO) energies, energy gap, and the global chemical reactivity descriptors of 4-(trifluoromethyl)pyridine-2-carboxylic acid (4TPCA). The ionization potential, electron affinity, electronegativity, chemical hardness, softness, chemical potential, and electrophilic index were calculated by using the DFT/B3LYP/6-311++G (d, p) level. The B-DNA interaction of 4TPCA was analyzed by molecular docking simulations. AutoDock4 program was used to generate the binding energy of 4TPCA. Out of twenty docked confirmations obtained for 4TPCA one which has the lowest binding energy was selected.
References
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[2] Pizarro A.M., Sadler P.J. Unusual DNA binding modes for metal anticancer complexes. Biochimie 2009; 91(10): 1198-211.
[3] Bhatt A.H., Parekh M.H., Parikh K.A., Parikh A.R. Synthesis of pyrazolines and cyanopyridines as potential antimicrobial agents. Indian Journal of. Chemistry 2001; 40(6): 57-61.
[4] Patrick G.L., Kinsmar O.S. Synthesis and antifungal activity of novel aza-d--homosteroids, hydroisoquinolines, pyridines and dihydropyridines. J. Med. Chem 1996; 31: 615–624.
[5] Hishmat O.H., Galil F.M.A., Farrag D.S. Synthesis and antimicrobial activity of new benzofuranylpyridine derivatives. Pharmazie 1990; 45: 793–795.
[6] Doshi R., Kagathara P., Parekh H. Synthesis and biological evaluation of some novel isoxazoles and cyanopyridines, a new class of potential anti-tubercular agents. Ind. J. Chem. 1999; 38: 348–352.
[7] Vural H. Experimental and computational studies of 4-(Trifluoromethyl)pyridine-2-carboxylic acid. Journal of Molecular Structure 2016; 1111: 55-60,
[8] Siddiqui N., Javed S. Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies. Journal of Molecular Structure 2021; 1224: 129022.
[9] Frisch M.J. et al. (2009).Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford CT.
[10] Dennington R. (2009). GaussView Version 5, Roy, Todd Keith and John Millam, Semichem Inc., Shawnee Mission KS.
[11] Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. 1988; B37: 785-789.
[12] Dege N, Özge Ö., Avcı D., Başoğlu A., Sönmez F., Yaman M., Tamer Ö., Atalay Y., Zengin Kurt B. Concentration effects on optical properties, DFT, crystal characterization and α-glucosidase activity studies: Novel Zn(II) complex, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2021; 262: 120072.
[13] Morris G.M., Huey R., Lindstrom W., Sanner M.F., Belew R.K., Goodsell D.S., Olson A.J. AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility, J. Comput. Chem. 2009; 16: 2785–2791.
[14] Vural H., Orbay M. Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid. Journal of Molecular Structure 2017;1146: 669-676.
[15] Vural, H., Ozdogan, T., Orbay, M. DFT investigation of the electronic structure and nonlinear optic properties (NLO) of 3-amino-4-(Boc-amino)pyridine. Indian J Phys. 2019; 93: 1113–1122.
[16] Parr R.G., Donnelly R.A., Levy M., Palke W.E. Electronegativity: the density functional viewpoint. J. Chem. Phys., Apr. 1978; 68 (8): 3801-3807.
[17] Parr R.G., Pearson R.G. Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc. 1983; 105: 7512-7516.
[18] Tamer Ö., Arabacı Tamer S., İdil Ö., Avcı D, Vural H., Atalay Y. Antimicrobial activities, DNA interactions, spectroscopic (FT-IR and UV-Vis) characterizations, and DFT calculations for pyridine-2-carboxylic acid and its derivates. Journal of Molecular Structure 2018; 1152: 399-408.
Published
2022-12-31
How to Cite
Vural, H. (2022). Molecular Docking and Energies Studies of 4-(Trifluoromethyl) pyridine-2-carboxylic acid. Journal of Engineering Research and Applied Science, 11(2), 2078-2083. Retrieved from http://journaleras.com/index.php/jeras/article/view/296
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Articles
