Structural alterations and inhibition of lysozyme activity upon binding interaction with rotenone: Insights from spectroscopic investigations and molecular dynamics simulation

被引:10
|
作者
Asgharzadeh, Sanaz
Shareghi, Behzad [1 ]
Farhadian, Sadegh [1 ]
机构
[1] Shahrekord Univ, Fac Sci, Dept Biol, POB 115, Shahrekord, Iran
关键词
Rotenone; Lysozyme; Spectroscopy; Molecular docking; MD simulation; EGG-WHITE LYSOZYME; PARKINSONS-DISEASE; THERMODYNAMICS; STABILITY;
D O I
10.1016/j.ijbiomac.2023.127831
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The pervasive employment of pesticides such as rotenone on a global scale represents a substantial hazard to human health through direct exposure. Therefore, exploring the interactions between such compounds and body macromolecules such as proteins is crucial in comprehending the underlying mechanisms of their detrimental effects. The present study aims to delve into the molecular interaction between rotenone and lysozyme by employing spectroscopic techniques along with Molecular dynamics (MD) simulation in mimicked physiological conditions. The binding interaction resulted in a fluorescence quenching characterized by both dynamic and static mechanisms, with static quenching playing a prominent role in governing this phenomenon. The analysis of thermodynamic parameters indicated that hydrophobic interactions primarily governed the spontaneous bonding process. FT-IR and circular dichroism findings revealed structural alternations of lysozyme upon complexation with rotenone. Also, complexation with rotenone declined the biological activity of lysozyme, thus rotenone could be considered an enzyme inhibitor. Further, the binding interaction substantially decreased the thermal stability of lysozyme. Molecular docking studies showed the binding location and the key residues interacting with rotenone. The findings of the spectroscopic investigations were confirmed and accurately supported by MD simulation studies.
引用
收藏
页数:18
相关论文
共 50 条
  • [41] Insights into the mechanism of inhibition of phospholipase A2 by resveratrol: An extensive molecular dynamics simulation and binding free energy calculation
    Sharifpour, Sajedeh
    Fakhraee, Sara
    Behjatmanesh-Ardakani, Reza
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2020, 100
  • [42] Molecular basis of ligand recognition by OASS from E-histolytica: Insights from structural and molecular dynamics simulation studies
    Raj, Isha
    Mazumder, Mohit
    Gourinath, Samudrala
    BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2013, 1830 (10): : 4573 - 4583
  • [43] Structural exploration of interactions of (+) catechin and (-) epicatechin with bovine serum albumin: Insights from molecular dynamics and spectroscopic methods
    Anitha, S.
    Saranya, V
    Shankar, R.
    Sasirekha, V
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 348
  • [44] Membrane Mediated Antimicrobial and Antitumor Activity of Cathelicidin 6: Structural Insights from Molecular Dynamics Simulation on Multi-Microsecond Scale
    Sahoo, Bikash Ranjan
    Fujiwara, Toshimichi
    PLOS ONE, 2016, 11 (07):
  • [45] Exploring the binding mechanism of ferulic acid and ovalbumin: insights from spectroscopy, molecular docking and dynamics simulation
    Chen, Lei
    Zhu, Miao
    Hu, Xing
    Pan, Junhui
    Zhang, Guowen
    JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE, 2022, 102 (09) : 3835 - 3846
  • [46] Nonproductive Binding Modes as a Prominent Feature of Aβ40 Fiber Elongation: Insights from Molecular Dynamics Simulation
    Kar, Rajiv K.
    Brender, Jeffrey R.
    Ghosh, Anirban
    Bhunia, Anirban
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2018, 58 (08) : 1576 - 1586
  • [47] Insights from Analysis of Binding Sites of Human Meprins: Screening of Inhibitors by Molecular Dynamics Simulation Study
    Chaudhuri, Ankur
    Bera, Asim K.
    Sarkar, Indrani
    Chakraborty, Sibani
    COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2016, 19 (03) : 246 - 258
  • [48] Insights from the docking and molecular dynamics simulation of the Phosphopantetheinyl transferase (PptT) structural model from Mycobacterium tuberculosis
    Rohini, Karunakaran
    Srikumar, Padmalayam Sadanandan
    BIOINFORMATION, 2013, 9 (13) : 685 - 689
  • [49] How Strongly Does Trehalose Interact with Lysozyme in the Solid State? Insights from Molecular Dynamics Simulation and Inelastic Neutron Scattering
    Lerbret, Adrien
    Affouard, Frederic
    Hedoux, Alain
    Krenzlin, Stefanie
    Siepmann, Juergen
    Bellissent-Funel, Marie-Claire
    Descamps, Marc
    JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (36): : 11103 - 11116
  • [50] Probing the behavior of calf thymus DNA upon binding to a carboxamide fungicide boscalid: insights from spectroscopic and molecular docking approaches
    Shi, Jie-Hua
    Lou, Yan-Yue
    Zhou, Kai-Li
    Pan, Dong-Qi
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2018, 36 (10): : 2738 - 2745