S Anjali, R Vigneshwari, Sivakumar K, Dash Sasmita
Department of chemistry, Annamalai University, Chidambaram, Tamil Nadu, India.
Department of Chemistry, Faculty of Science, Sri Chandrasekharendra Saraswathi Viswa Mahavidyalaya (Deemed to be University) [SCSVMV University], Kanchipuram, Tamil Nadu, India.
J Biomol Struct Dyn. 2024 Oct;42(17):8969-8982. doi: 10.1080/07391102.2023.2249113. Epub 2023 Sep 5.
Herein, the interaction of an antidiabetic drug, metformin hydrochloride (MHCl), and a cationic surfactant, cetylpyridinium bromide (CPB) is investigated in an aqueous medium. The critical micellar concentration (CMC) of CPB is estimated through conductivity experiments and found to be reduced on adding MHCl and further decreased in the presence of NaCl. The reduced CMC is attributed to the solubilization of MHCl by CPB through micellization and the micellization is found to be thermodynamically spontaneous that experiences an augmentation in the presence of NaCl. This is identified from the negative value of standard free energy (G). The higher negative value of G (-55.41 kJ mol) for CPB + MHCl + NaCl than CPB (-37.89 kJ mol) and CPB + MHCl (-34.08 kJ mol) is suggestive of the above phenomenon. The positive values of S in all three cases confirm that the micellization is entropy driven. The binding of MHCl on CPB is quantified by estimating binding constant using the Benesi-Hildebrand (B-H) plot through UV-visible spectral methods. The binding constant values were calculated to be 2.70 M for CPB + MHCl + NaCl compared to 1.258 M for CPB + MHCl predicting a favoring of micellization in the presence of NaCl which is higher than that in the presence of co-solvents. The molecular interaction of MHCl and CPB is justified using FT-IR and NMR techniques. The surface properties of drug surfactant interactions are assessed using SEM techniques. The point of interaction between the drug and surfactant is visualized through the molecular docking approach. The results suggest that CPB would be an effective solubilizer for developing MHCl drug formulations.Communicated by Ramaswamy H. Sarma.
在此,研究了抗糖尿病药物盐酸二甲双胍(MHCl)与阳离子表面活性剂十六烷基溴化吡啶(CPB)在水介质中的相互作用。通过电导率实验估算了CPB的临界胶束浓度(CMC),发现加入MHCl后CMC降低,在NaCl存在下进一步降低。CMC的降低归因于CPB通过胶束化作用对MHCl的增溶作用,并且发现胶束化在热力学上是自发的,在NaCl存在下会增强。这从标准自由能(G)的负值可以看出。CPB + MHCl + NaCl的G值(-55.41 kJ/mol)比CPB(-37.89 kJ/mol)和CPB + MHCl(-34.08 kJ/mol)的负值更高,表明了上述现象。在所有三种情况下S的正值证实胶束化是由熵驱动的。通过紫外可见光谱法使用贝内西 - 希尔德布兰德(B - H)图估算结合常数,对MHCl在CPB上的结合进行了定量。计算得出CPB + MHCl + NaCl的结合常数为2.70 M,而CPB + MHCl为1.258 M,这表明在NaCl存在下胶束化更有利,高于在助溶剂存在下的情况。使用傅里叶变换红外光谱(FT - IR)和核磁共振(NMR)技术证明了MHCl和CPB的分子相互作用。使用扫描电子显微镜(SEM)技术评估了药物 - 表面活性剂相互作用的表面性质。通过分子对接方法可视化了药物与表面活性剂之间的相互作用点。结果表明,CPB将是开发MHCl药物制剂的有效增溶剂。由拉马斯瓦米·H·萨尔马传达。