Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase

Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase Publisher

Mahnam K² ; Sadeghi A¹ ; Mohammadpour M¹ ; Fassihi A¹

Show Affiliations

1. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, 81746-73461 Isfahan, Iran
2. Department of Biology, Faculty of Science, Shahrekord University, 88186-34141 Shahrekord, Iran

Source: Monatshefte fur Chemie Published:2012

Abstract

The binding affinity of some novel 1,4-dihy-dropyridine-3,5-dicarboxamides to enoyl-ACP reductase (InhA) from M. tuberculosis was studied by the docking method. A molecular dynamics simulation lasting 230 ns in total was performed for 19 ligand-enzyme complexes to calculate the binding free energies of these ligands to the enzyme. All of the studied compounds stayed in the active site. An energetics analysis revealed that the van der Waals share is more important than electrostatic in binding of all ligands to the active site. © 2011 Springer-Verlag.

2. Novel Aldimine-Type Schiff Bases of 4-Amino-5-[(3,4,5-Trimethoxyphenyl)Methyl]-1,2,4-Triazole-3-Thione/Thiol: Docking Study, Synthesis, Biological Evaluation, and Anti-Tubulin Activity, Archiv der Pharmazie (2016)

3. Targeting and Ultrabroad Insight Into Molecular Basis of Resistance-Nodulation-Cell Division Efflux Pumps, Scientific Reports (2022)

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Lotfollah Saghaie Dehkordi (1)

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Style	Citing Format
MLA	Mahnam K, et al.. "Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase." Monatshefte fur Chemie, vol. 143, no. 1, 2012, pp. 19-27.
APA	Mahnam K, Sadeghi A, Mohammadpour M, Fassihi A (2012). Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase. Monatshefte fur Chemie, 143(1), 19-27.
Chicago	Mahnam K, Sadeghi A, Mohammadpour M, Fassihi A. "Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase." Monatshefte fur Chemie 143, no. 1 (2012): 19-27.
Harvard	Mahnam K et al. (2012) 'Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase', Monatshefte fur Chemie, 143(1), pp. 19-27.
Vancouver	Mahnam K, Sadeghi A, Mohammadpour M, Fassihi A. Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase. Monatshefte fur Chemie. 2012;143(1):19-27.
BibTex	@article{ author = {Mahnam K and Sadeghi A and Mohammadpour M and Fassihi A}, title = {Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase}, journal = {Monatshefte fur Chemie}, volume = {143}, number = {1}, pages = {19-27}, year = {2012} }
RIS	TY - JOUR AU - Mahnam K AU - Sadeghi A AU - Mohammadpour M AU - Fassihi A TI - Theoretical Studies of 1,4-Dihydropyridine-3,5-Dicarboxamides As Possible Inhibitors of Mycobacterium Tuberculosis Enoyl Reductase JO - Monatshefte fur Chemie VL - 143 IS - 1 SP - 19 EP - 27 PY - 2012 ER -

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