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Spectroscopic analysis on the binding interaction of biologically active pyrimidine derivative with bovine serum albumin

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Journal of Pharmaceutical Analysis 2016年第1期6卷 56-63页

作者： Vishwas D. Suryawansht Laxman S. Walekar Anil H. Gore Prashant V. Anbhule Govind B. Kolekar Fluorescence Spectroscopy Research Laboratory Department of Chemistry Shivaji University Kolhapur 416 004 Maharashtra India

A biologically active antibacterial reagent, 2-amino-6-hydroxy-4-（4-N, N-dimethylaminophenyl）-pyr- imidine-5-carbonitrile （AHDMAPPC）, was synthesized. It was employed to investigate the binding in- teraction with the bovine serum albumin （BSA） in detail using different spectroscopic methods. It ex- hibited antibacterial activity against Escherichia cali and Staphylococcus aureus which are common food poisoning bacteria. The experimental results showed that the fluorescence quenching of model carrier protein BSA by AHDMAPPC was due to static quenching. The site binding constants and number of binding sites （n ≈ 1） were determined at three different temperatures based on fluorescence quenching results. The thermodynamic parameters, enthalpy change （AH）, free energy （AG） and entropy change （AS） for the reaction were calculated to be 15.15 kJ/mol, -36.11 kJ/mol and 51.26J/mol K according to van＇t Hoff equation, respectively. The results indicated that the reaction was an endothermic and spontaneous process, and hydrophobic interactions played a major role in the binding between drug and BSA. The distance between donor and acceptor is 2.79 nm according to Forster＇s theory. The alterations of the BSA secondary structure in the presence of AHDMAPPC were confirmed by UV-visible, synchronous fluorescence, circular dichroism （CD） and three-dimensional fluorescence spectra. All these results in- dicated that AHDMAPPC can bind to BSA and be effectively transported and eliminated in the body. It can be a useful guideline for further drug design.

关键词： Bovine serum albumin Fluorescence spectroscopy pyrimidine derivative Binding interaction Fluorescence resonance energy transfer(FRET)

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Synthesis and molecular docking of pyrimidine derivatives as antibacterial agents

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Carbon Resources Conversion 2024年第3期7卷 32-40页

作者： Karthikeyan Elumalai Anandakumar Shanmugam Mahalakshmi Devaraji Sivaneswari Srinivasan Department of Pharmaceutical Chemistry Saveetha Institute of Medical and Technical SciencesChennai-602105Tamil NaduIndia Department of Microbiology Dr.ALM Post Graduate Institute of Basic Medical SciencesUniversity of MadrasChennai-600010Tamil NaduIndia Department of Pharmaceutics KK College of PharmacyGerugambakkamChennai-600116India

In this study,we aimed to synthesise and evaluate the antimicrobial activity of sulphanilamide-condensed pyrimidine *** compounds were synthesised using a one-pot,three-component *** structures of the synthesised compounds were confirmed using spectroscopic techniques such as FT-IR,1H NMR,mass spectrometry,and elemental *** antibacterial activity of all the synthesised compounds was tested against Escherichia coli(***)and Bacillus subtilis(***),two types of Gram-positive *** thiamine-pyrophosphate riboswitch *** and the purine riboswitch *** were chosen as targets to determine how compounds bind to *** molecular docking data showed that compound 6f bound well and had the lowest binding energy in the active site areas of both *** was in line with the tests done in *** majority of the compounds have been demonstrated to be antibacterial.

关键词： pyrimidine derivative Compounds Binding energy Active site Antibacterial activity

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Efficient synthesis of pyrano[2,3-d]pyrimidinone and pyrido[2,3-d]pyrimidine derivatives in presence of novel basic ionic liquid catalyst

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Chinese Journal of Catalysis 2017年第7期38卷 1245-1251页

作者： Omid Goli Jolodar Farhad Shirini Mohadeseh Seddighi 桂兰大学理学院化学系

A basic ionic liquid, namely 1,1＇-（butane-1,4-diyl）bis（1,4-diazabicyclo [2.2.2]octan-1-ium） hydrox-ide, was prepared and characterized using Fourier-transform infrared spectroscopy, XH nuclear magnetic resonance spectroscopy, and pH measurements. The ionic liquid was used for efficient promotion of the synthesis of pyrano[2,3-d]pyrimidinone and pyrido[2,3-d]pyrimidine derivatives at room temperature under grinding conditions. A simple procedure, short reaction time, high yields, non-column chromatographic separation, commercial availability of the starting materials, and recyclability of the catalyst are attractive features of this process.

关键词： Basic catalyst Multicomponent reaction pyrimidine derivative Grinding

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3D-QSAR and action mechanism of potential dual inhibitors towards AP-1 and NF-κB

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Journal of Chemistry and Chemical Engineering 2009年第1期3卷 1-12页

作者： QIAN Li LIAO Si-yan MIAO Ti-fang SHEN Yong ZHENG Kang-cheng School of Chemistry and Chemical Engineering Sun Yat-Sen University Guangzhou 510275 China

Three-dimensional quantitative structure-activity relationship （3D-QSAR） and docking studies of a series of novel dioxopyrrolinyl-amino-pyrimidine derivatives, which are potential dual inhibitors mediating a transcriptional activation towards protein-1 （AP-1） and nuclear factor kappa B （NF-κB）, have been carried out. The QS, AR models established by comparative molecular field analysis （CoMFA） and comparative molecular similarity index analysis （CoMSIA） show a good predictive ability with cross-validated coefficients q2 of 0.644 and 0.636, respectively. The docking result shows that there are quite lower average values of the flexible and rigid energy scores on the selected binding sites, meanwhile, it further shows that the binding sites just fall on the joint regions between AP-1 （and NF-κB） and DNA. The reason that these analogues have inhibition function towards AP-I and NF-κB is that their existence on these joint regions can effectively prevent free AP-I and NF-κB from binding to DNA. These results can offer a valuable theoretical reference to the pharmaceutical molecular design as well as the action mechanism analysis.

关键词： pyrimidine derivative 3D-QSAR docking analysis activator protein-1 nuclear factor kappa B

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