The crystal structure of sulfamethoxazole, interaction with DNA, DFT calculation, and molecular docking studies
| Autor: | Elena L. Torres, Suman Roy, Chittaranjan Sinha, Paramita Dutta, Sudipa Mondal, Dipankar Das, Nilima Sahu |
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| Rok vydání: | 2015 |
| Předmět: |
Dihydropteroate Synthase
Sulfamethoxazole Absorption spectroscopy Stereochemistry Chemistry Escherichia coli Proteins DHPS DNA Electronic structure Crystal structure Crystallography X-Ray Binding constant Atomic and Molecular Physics and Optics Analytical Chemistry Molecular Docking Simulation Crystal Crystallography Streptococcus pneumoniae X-Ray Absorption Spectroscopy Models Chemical Density functional theory Instrumentation Single crystal Spectroscopy |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 137:560-568 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2014.08.034 |
| Popis: | Sulfamethoxazole (SMX) [4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide] is structurally established by single crystal X-ray diffraction measurement. The crystal packing shows H-bonded 2D polymer through N(7)-H(7A)-O(2), N(7)-H(7B)-O(3), N(1)-H(1)-N(2), C(5)-H(5)-O(3)-S(1) and N(7)-(H7A)-O(2)-S(1). Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) computations of optimized structure of SMX determine the electronic structure and has explained the electronic spectral transitions. The interaction of SMX with CT-DNA has been studied by absorption spectroscopy and the binding constant (Kb) is 4.37×10(4)M(-1). The in silico test of SMX with DHPS from Escherichia coli and Streptococcus pneumoniae helps to understand drug metabolism and accounts the drug-molecule interactions. The molecular docking of SMX-DNA also helps to predict the interaction feature. |
| Databáze: | OpenAIRE |
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