|
|
|
|
|
|
Structural Insight Into Interaction Between Imipenem and Metal β-Lactamase SMB-1 by Spectroscopic Analysis and Molecular Docking |
ZHANG Ye-li1, 2, CHENG Jian-wei3, DONG Xiao-ting2, BIAN Liu-jiao2* |
1. Department of Biology, Taiyuan Normal University, Jinzhong 030619, China
2. College of Life Science, Northwest University, Xi’an 710069, China
3. Institute of Geographical Science, Taiyuan Normal University, Jinzhong 030619, China
|
|
|
Abstract Metallo-β-lactamases (MβLs) could hydrolyze almost all β-lactam antibiotics, the primary mechanism resulting in drug resistance against bacterial infections. This has become a substantial concern due to the lack of clinically approved inhibitors. SMB-1 from Serratia marcescents is a novel B3 subclass MβL that inactivates almost all β-lactam-containing antibiotics. The interaction mechanism between carbapenem antibiotic imipenem (IMIP) and Metallo-β-lactamase SMB-1 was ascertained in this paper using endogenous fluorescence spectroscopy, synchronous fluorescence spectroscopy, three-dimensional fluorescence spectroscopy and molecular docking methods. The quenching spectrum results demonstrated that IMIP quenched endogenous fluorescence of SMB-1, and the quenching mechanism was a combination of dynamic and static quenching, of which static quenching is the core one; the binding constant Ka was 16.11×103 L·mol-1 (277 K), indicating a strong binding force between them; the thermodynamic parameters in the binding process obtained from the Van’t Hoff equation ΔG<0, ΔH=-79.65 kJ·mol-1, ΔS=-238.69 J·mol-1, illustrating that the binding was driven by both enthalpy and entropy changes and hydrogen bonding and van der Waals forces were the main forces; Moreover, the maximum emission wavelength of SMB-1 in synchronous fluorescence results was blue shifted by 4.4 and 2.9 nm with increasing IMIP concentration, revealing that Tyr and Trp residues were involved in both. The significant decrease of Peak B and Peak C intensity of SMB-1 with IMIP introduced in the three-dimensional fluorescence spectra indicated that the microenvironment and conformation of SMB-1 changed after the interaction with IMIP, which is consistent with the synchronous fluorescence results. Furthermore, the β-lactam ring of IMIP entered the binding pocket of SMB-1 in the molecular docking results, while the side chain was located outside the active pocket due to the spatial site block effect, inferring that SMB-1 mainly recognized the core structure of IMIP and interacted weakly with its R2 side chain; the amino acid residues involved in the interaction with IMIP including Ser175, Thr177, Gln157, His215 and Glu217, implying that these amino acid residues with the two zinc ions in the active site are key factors in the design of SMB-1 inhibitors with strong affinity; the binding free energy was also negative, suggesting that the binding of both was a spontaneous exothermic process, which is consistent with the fluorescence results. Therefore, the present study provides insights into the recognition and binding of SMB-1 to IMIP, which may help design new substrates for β-lactamases and develop new antibiotics with resistance to superbugs.
|
Received: 2022-03-24
Accepted: 2022-09-02
|
|
Corresponding Authors:
BIAN Liu-jiao
E-mail: bianliujiao@sohu.com
|
|
[1] Hu L, Yang H, Yu T, et al. European Journal of Medicinal Chemistry, 2022, 232: 114174.
[2] Kaur A, Gupta V, Chhina D. Iranian Journal of Microbiology, 2014, 6(1): 22.
[3] Brem J, Panduwawala T, Hansen J U, et al. Nature Chemistry, 2022, 14(1): 15.
[4] Brem J, Cain R, Cahill S, et al. Nature Communications, 2016, 7(1): 12406.
[5] SHEN Bing-zheng, SONG Jin-chun, PENG Yan, et al(沈秉正, 宋金春, 彭 燕, 等). Journal of Guangdong Pharmaceutical University(广东药学院学报), 2013, 29(4): 439.
[6] Wachino J I, Yoshida H, Yamane K, et al. Antimicrobial Agents & Chemotherapy, 2011, 55(11): 5143.
[7] Wachino J I, Yamaguchi Y, Mori S, et al. Antimicrobial Agents & Chemotherapy, 2013, 57(1): 101.
[8] Wachino J I, Yamaguchi Y, Mori S, et al. Acta Crystallographica, 2012, 68(3): 343.
[9] Wachino J I, Yamaguchi Y, Mori S, et al. Antimicrobial Agents & Chemotherapy, 2016, 60(7): 4274.
[10] Mu X, Xu D. Journal of Molecular Modeling, 2020, 26(4): 71.
[11] Zhang Y F, Zhou K L, Lou Y Y, et al. Journal of Biomolecular Structure Dynamics, 2017, 35(16): 3605.
[12] Shamsi A, Ahmed A, Bano B. Journal of Biomolecular Structure Dynamics, 2018, 36(6): 1479.
[13] Kohlmann T, Goez M. Physical Chemistry Chemical Physics, 2019, 21(19): 10075.
[14] Ciotta E, Prosposito P, Pizzoferrato R. Journal of Luminescence, 2019, 206: 518.
[15] Keizer J. Journal of the American Chemical Society, 1983, 105(6): 1494.
[16] van de Weert M, Stella L. Journal of Molecular Structure, 2011, 998(1-3): 144.
[17] Ross P D, Subramanian S. Biochemstry, 1981, 20(11): 3096.
[18] Bose A. Journal of Luminescence, 2016, 169: 220.
[19] Pacheco M E, Bruzzone L. Journal of Luminescence, 2013, 137: 138.
[20] Dankowska A, Kowalewski W. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2019, 211: 195.
[21] Bobone S, Van de weert M, Stella L. Journal of Molecular Structure, 2014, 1077: 68.
[22] Wei Q, Yan C, Liu J, et al. Environmental Monitoring & Assessment, 2013, 185(4): 3233.
[23] Dos Santos I, Bosman G, Aleixandre-Tudo J L, et al. Talanta, 2022, 236: 122857.
[24] Guedes I A, De Magalhães C S, Dardenne L E. Biophysical Reviews, 2014, 6(1): 75.
[25] Wang Y, Zhang G, Yan J, et al. Food Chemistry, 2014, 163(15): 226.
[26] Shi J H, Wang J, Zhu Y Y, et al. Journal of Luminescence, 2014, 145: 643.
|
[1] |
LEI Hong-jun1, YANG Guang1, PAN Hong-wei1*, WANG Yi-fei1, YI Jun2, WANG Ke-ke2, WANG Guo-hao2, TONG Wen-bin1, SHI Li-li1. Influence of Hydrochemical Ions on Three-Dimensional Fluorescence
Spectrum of Dissolved Organic Matter in the Water Environment
and the Proposed Classification Pretreatment Method[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 134-140. |
[2] |
GU Yi-lu1, 2,PEI Jing-cheng1, 2*,ZHANG Yu-hui1, 2,YIN Xi-yan1, 2,YU Min-da1, 2, LAI Xiao-jing1, 2. Gemological and Spectral Characterization of Yellowish Green Apatite From Mexico[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 181-187. |
[3] |
HAN Xue1, 2, LIU Hai1, 2, LIU Jia-wei3, WU Ming-kai1, 2*. Rapid Identification of Inorganic Elements in Understory Soils in
Different Regions of Guizhou Province by X-Ray
Fluorescence Spectrometry[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 225-229. |
[4] |
WANG Hong-jian1, YU Hai-ye1, GAO Shan-yun1, LI Jin-quan1, LIU Guo-hong1, YU Yue1, LI Xiao-kai1, ZHANG Lei1, ZHANG Xin1, LU Ri-feng2, SUI Yuan-yuan1*. A Model for Predicting Early Spot Disease of Maize Based on Fluorescence Spectral Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3710-3718. |
[5] |
CHENG Hui-zhu1, 2, YANG Wan-qi1, 2, LI Fu-sheng1, 2*, MA Qian1, 2, ZHAO Yan-chun1, 2. Genetic Algorithm Optimized BP Neural Network for Quantitative
Analysis of Soil Heavy Metals in XRF[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3742-3746. |
[6] |
SONG Yi-ming1, 2, SHEN Jian1, 2, LIU Chuan-yang1, 2, XIONG Qiu-ran1, 2, CHENG Cheng1, 2, CHAI Yi-di2, WANG Shi-feng2,WU Jing1, 2*. Fluorescence Quantum Yield and Fluorescence Lifetime of Indole, 3-Methylindole and L-Tryptophan[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3758-3762. |
[7] |
YANG Ke-li1, 2, PENG Jiao-yu1, 2, DONG Ya-ping1, 2*, LIU Xin1, 2, LI Wu1, 3, LIU Hai-ning1, 3. Spectroscopic Characterization of Dissolved Organic Matter Isolated From Solar Pond[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3775-3780. |
[8] |
GUO Jing-fang, LIU Li-li*, CHENG Wei-wei, XU Bao-cheng, ZHANG Xiao-dan, YU Ying. Effect of Interaction Between Catechin and Glycosylated Porcine
Hemoglobin on Its Structural and Functional Properties[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3615-3621. |
[9] |
ZHANG Xiao-dan1, 2, LIU Li-li1*, YU Ying1, CHENG Wei-wei1, XU Bao-cheng1, HE Jia-liang1, CHEN Shu-xing1, 2. Activation of Epigallocatechin Gallate on Alcohol Dehydrogenase:
Multispectroscopy and Molecular Docking Methods[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3622-3628. |
[10] |
LI Xiao-li1, WANG Yi-min2*, DENG Sai-wen2, WANG Yi-ya2, LI Song2, BAI Jin-feng1. Application of X-Ray Fluorescence Spectrometry in Geological and
Mineral Analysis for 60 Years[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 2989-2998. |
[11] |
XUE Fang-jia, YU Jie*, YIN Hang, XIA Qi-yu, SHI Jie-gen, HOU Di-bo, HUANG Ping-jie, ZHANG Guang-xin. A Time Series Double Threshold Method for Pollution Events Detection in Drinking Water Using Three-Dimensional Fluorescence Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3081-3088. |
[12] |
YU De-guan1, CHEN Xu-lei1, WENG Yue-yue2, LIAO Ying-yi3, WANG Chao-jie4*. Computational Analysis of Structural Characteristics and Spectral
Properties of the Non-Prodrug-Type Third-Generation
Cephalosporins[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3211-3222. |
[13] |
MA Qian1, 2, YANG Wan-qi1, 2, LI Fu-sheng1, 2*, CHENG Hui-zhu1, 2, ZHAO Yan-chun1, 2. Research on Classification of Heavy Metal Pb in Honeysuckle Based on XRF and Transfer Learning[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2729-2733. |
[14] |
YANG Jing1, LI Li1, LIANG Jian-dan1, HUANG Shan1, SU Wei1, WEI Ya-shu2, WEI Liang1*, XIAO Qi1*. Study on the Interaction Mechanism Between Thiosemicarbazide Aryl Ruthenium Complexes and Human Serum Albumin[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2761-2767. |
[15] |
JIA Yu-ge1, YANG Ming-xing1, 2*, YOU Bo-ya1, YU Ke-ye1. Gemological and Spectroscopic Identification Characteristics of Frozen Jelly-Filled Turquoise and Its Raw Material[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2974-2982. |
|
|
|
|