Molecular Docking and dynamic simulation analysis of flavonoid derivatives as COX-2 inhibitors

被引:0
|
作者
Pasula Janakiramulu [1 ]
Estari Mamidala [1 ]
机构
[1] Kakatiya University,Department of Zoology
关键词
Cyclooxygenase-2 (COX-2); Flavonoids; Molecular Docking; Molecular dynamics simulation; Cudraflavone A; RMSD; RMSF;
D O I
10.1007/s40203-025-00349-x
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [21] Aryl/heteroaryl Substituted Celecoxib Derivatives as COX-2 Inhibitors: Synthesis, Anti-inflammatory Activity and Molecular Docking Studies
    Madhava, Golla
    Ramana, Katla V.
    Sudhana, Saddala M.
    Rao, Devineni S.
    Kumar, Kuntrapakam H.
    Lokanatha, Valluru
    Rani, Asupatri U.
    Raju, Chamarthi N.
    MEDICINAL CHEMISTRY, 2017, 13 (05) : 484 - 497
  • [22] Synthesis, biological evaluation and molecular docking studies of stellatin derivatives as cyclooxygenase (COX-1, COX-2) inhibitors and anti-inflammatory agents
    Gautam, Raju
    Jachak, Sanjay M.
    Kumar, Vivek
    Mohan, C. Gopi
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2011, 21 (06) : 1612 - 1616
  • [23] Synthesis, molecular docking and evaluation of novel sulfonyl hydrazones as anticancer agents and COX-2 inhibitors
    Sevil Şenkardeş
    M. İhsan Han
    Necla Kulabaş
    Mürüvvet Abbak
    Özge Çevik
    İlkay Küçükgüzel
    Ş. Güniz Küçükgüzel
    Molecular Diversity, 2020, 24 : 673 - 689
  • [24] Synthesis, molecular docking and evaluation of novel sulfonyl hydrazones as anticancer agents and COX-2 inhibitors
    Senkardes, Sevil
    Han, M. Ihsan
    Kulabas, Necla
    Abbak, Muruvvet
    Cevik, Ozge
    Kucukguzel, Ilkay
    Kucukguzel, S. Guniz
    MOLECULAR DIVERSITY, 2020, 24 (03) : 673 - 689
  • [25] Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors
    Moussa, Nathalie
    Hassan, Ahmad
    Gharaghani, Sajjad
    HELIYON, 2021, 7 (04)
  • [26] Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists
    Hadianawala, Murtuza
    Das Mahapatra, Amarjyoti
    Yadav, Jitender K.
    Datta, Bhaskar
    JOURNAL OF MOLECULAR MODELING, 2018, 24 (03)
  • [27] Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists
    Murtuza Hadianawala
    Amarjyoti Das Mahapatra
    Jitender K. Yadav
    Bhaskar Datta
    Journal of Molecular Modeling, 2018, 24
  • [28] Multi-combined QSAR, molecular docking, molecular dynamics simulation, and ADMET of Flavonoid derivatives as potent cholinesterase inhibitors
    Soufi, Hatim
    Moussaoui, Mohamed
    Baammi, Soukayna
    Baassi, Mouna
    Salah, Mohammed
    Daoud, Rachid
    El Allali, Achraf
    Belghiti, M. E.
    Moutaabbid, Mohammed
    Belaaouad, Said
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 42 (12): : 6027 - 6041
  • [29] Design, synthesis and biological evaluation of new tricyclic spiroisoxazoline derivatives as selective COX-2 inhibitors and study of their COX-2 binding modes via docking studies
    Abolhasani, Hoda
    Dastmalchi, Siavoush
    Hamzeh-Mivehroud, Maryam
    Daraei, Bahram
    Zarghi, Afshin
    MEDICINAL CHEMISTRY RESEARCH, 2016, 25 (05) : 858 - 869
  • [30] Synthesis, biological evaluation, molecular docking and theoretical evaluation of ADMET properties of nepodin and chrysophanol derivatives as potential cyclooxygenase (COX-1, COX-2) inhibitors
    Grover, Jagdeep
    Kumar, Vivek
    Singh, Vikram
    Bairwa, Khemraj
    Sobhia, M. Elizabeth
    Jachak, Sanjay M.
    EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2014, 80 : 47 - 56