Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda

被引:0
|
作者
Domingo Méndez-Álvarez
Verónica Herrera-Mayorga
Alfredo Juárez-Saldivar
Alma D. Paz-González
Eyra Ortiz-Pérez
Debasish Bandyopadhyay
Horacio Pérez-Sánchez
Gildardo Rivera
机构
[1] Instituto Politécnico Nacional,Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica
[2] Universidad Autónoma de Tamaulipas,Departamento de Ingeniería Bioquímica, Unidad Académica Multidisciplinaria Mante
[3] University of Texas Rio Grande Valley,Department of Chemistry and SEEMS
[4] Universidad Católica San Antonio De Murcia (UCAM),Structural Bioinformatics and High
来源
Molecular Diversity | 2022年 / 26卷
关键词
Eugenol; Molecular docking; Molecular dynamics; Interaction fingerprint;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
页码:2025 / 2037
页数:12
相关论文
共 50 条
  • [1] Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda
    Mendez-Alvarez, Domingo
    Herrera-Mayorga, Veronica
    Juarez-Saldivar, Alfredo
    Paz-Gonzalez, Alma D.
    Ortiz-Perez, Eyra
    Bandyopadhyay, Debasish
    Perez-Sanchez, Horacio
    Rivera, Gildardo
    [J]. MOLECULAR DIVERSITY, 2022, 26 (04) : 2025 - 2037
  • [2] Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors
    Botelho, Fernanda D.
    dos Santos, Marcelo C.
    Goncalves, Arlan da S.
    Kuca, Kamil
    Valis, Martin
    LaPlante, Steven R.
    Franca, Tanos C. C.
    de Almeida, Joyce S. F. D.
    [J]. TOXINS, 2020, 12 (12)
  • [3] Ligand-based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Potential Topoisomerase I Inhibitors
    Pal, Sourav
    Kumar, Vinay
    Kundu, Biswajit
    Bhattacharya, Debomita
    Preethy, Nagothy
    Reddy, Mamindla Prashanth
    Talukdar, Arindam
    [J]. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL, 2019, 17 : 291 - 310
  • [4] LIGAND-BASED PHARMACOPHORE MODELING, VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES FOR DISCOVERY OF NOVEL INHIBITORS AGAINST STAPHYLOCOCCAL INFECTIONS
    Johari, Surabhi
    Basumatary, Panchamita
    Narain, Kanwar
    Parida, Pratap
    Barua, N. C.
    [J]. 2013 INTERNATIONAL CONFERENCE ON MACHINE INTELLIGENCE AND RESEARCH ADVANCEMENT (ICMIRA 2013), 2013, : 628 - 634
  • [5] Ligand-based virtual screening, molecular dynamics, and biological evaluation of repurposed drugs as inhibitors of Trypanosoma cruzi proteasome
    Gomes, Suzane Quintana
    Federico, Leonardo Bruno
    Silva, Guilherme Martins
    Lopes, Carla Duque
    de Albuquerque, Sergio
    da Silva, Carlos Henrique Tomich de Paula
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 41 (23): : 13844 - 13856
  • [6] Ligand-Based Virtual Screening and Molecular Docking of Benzimidazoles as Potential Inhibitors of Triosephosphate Isomerase Identified New Trypanocidal Agents
    Vazquez-Jimenez, Lenci K.
    Juarez-Saldivar, Alfredo
    Gomez-Escobedo, Rogelio
    Delgado-Maldonado, Timoteo
    Mendez-Alvarez, Domingo
    Palos, Isidro
    Bandyopadhyay, Debasish
    Gaona-Lopez, Carlos
    Ortiz-Perez, Eyra
    Nogueda-Torres, Benjamin
    Ramirez-Moreno, Esther
    Rivera, Gildardo
    [J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (17)
  • [7] Discovery of Potential Inhibitors for SFRP3: Ligand-Based 3D Pharmacophore, Virtual Screening, Molecular Docking, and Dynamics Studies
    Deepthi, S. Infant
    Sangavi, P.
    Priyanka, G.
    Kirubhanand, C.
    Nachammai, K. T.
    Kumar, S. Gowtham
    Langeswaran, K.
    [J]. POLYCYCLIC AROMATIC COMPOUNDS, 2023,
  • [8] Ligand-based virtual screening, molecular docking, QSAR and pharmacophore analysis of quercetin-associated potential novel analogs against epidermal growth factor receptor
    Bommu, Uma Devi
    Konidala, Kranthi Kumar
    Pabbaraju, Neeraja
    Yeguvapalli, Suneetha
    [J]. JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION, 2017, 37 (06) : 600 - 610
  • [9] Virtual Screening Based on Docking and Molecular Dynamics Simulations of Potential Ebola Receptor Inhibitors
    Sinha, Prashasti
    Yadav, Anil Kumar
    [J]. CHEMISTRYSELECT, 2023, 8 (42):
  • [10] Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction
    Alessandra S. Kiametis
    Mônica A. Silva
    Luiz A. S. Romeiro
    João B. L. Martins
    Ricardo Gargano
    [J]. Journal of Molecular Modeling, 2017, 23