Das Dipankar, Sahu Nilima, Roy Suman, Dutta Paramita, Mondal Sudipa, Torres Elena L, Sinha Chittaranjan
Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata 700032, India.
Departamento de Química Inorgánica, c) Francisco Tomás y Valiente, 7, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25;137:560-8. doi: 10.1016/j.saa.2014.08.034. Epub 2014 Sep 4.
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.
磺胺甲恶唑（SMX）[4-氨基-N-(5-甲基-1,2-恶唑-3-基)苯磺酰胺]的结构通过单晶X射线衍射测量得以确定。晶体堆积显示通过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)和N(7)-(H7A)-O(2)-S(1)形成氢键连接的二维聚合物。磺胺甲恶唑优化结构的密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算确定了其电子结构，并解释了电子光谱跃迁。通过吸收光谱研究了磺胺甲恶唑与CT-DNA的相互作用，结合常数（Kb）为4.37×10⁴ M⁻¹。对来自大肠杆菌和肺炎链球菌的二氢蝶酸合酶（DHPS）进行磺胺甲恶唑的计算机模拟测试有助于了解药物代谢并解释药物-分子相互作用。磺胺甲恶唑与DNA的分子对接也有助于预测相互作用特征。
