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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 5
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Research Articles

Identification of new potential cyclooxygenase-2 inhibitors: insight from high throughput virtual screening of 18 million compounds combined with molecular dynamic simulation and quantum mechanics

Leily Heidarpoor Saremia Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan and Baluchestan, Zahedan, IranORCID Iconhttps://orcid.org/0000-0001-5073-4633View further author information
ORCID Icon,
Ali Ebrahimia Department of Chemistry, Computational Quantum Chemistry Laboratory, University of Sistan and Baluchestan, Zahedan, IranView further author information
&
Milad Lagzianb Department of Biology, Faculty of Sciences, University of Sistan and Baluchestan, Zahedan, IranCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-6495-8774View further author information
ORCID Icon
Pages 1717-1734 | Received 05 Feb 2020, Accepted 26 Feb 2020, Published online: 11 Mar 2020

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Ruslin Ruslin, Yamin Yamin, Henny Kasmawati, Samuel Mangrura, Laode Kadidae, Armid Alroem & Muhammad Arba. (2022) The Search for Cyclooxygenase-2 (COX-2) Inhibitors for the Treatment of Inflammation Disease: An in-silico Study. Journal of Multidisciplinary Healthcare 15, pages 783-791.
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Josiane V. Cruz, Silvana Giuliatti, Levy B. Alves, Raí C. Silva, Elenilze F. B. Ferreira, Njogu M. Kimani, Carlos H. T. P. Silva, João S. N. de Souza, José M. Espejo-Román & Cleydson B. R. Santos. (2022) Identification of novel potential cyclooxygenase-2 inhibitors using ligand- and structure-based virtual screening approaches. Journal of Biomolecular Structure and Dynamics 40:12, pages 5386-5408.
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Wenxi Cai, Jingwei Wu, Yingzhan Sun, Ailin Liu, Runling Wang, Ying Ma, Shuqing Wang & Weili Dong. (2021) Synthesis, evaluation, molecular dynamics simulation and targets identification of novel pyrazole-containing imide derivatives. Journal of Biomolecular Structure and Dynamics 39:6, pages 2176-2188.
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Articles from other publishers (4)

Anwer G. Al-Harazie, Esam A. Gomaa, Rania R. Zaky & Mahmoud N. Abd El-Hady. (2023) Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes. ACS Omega 8:15, pages 13605-13625.
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Sherouk Hussein Sweilam, Fatma M. Abdel Bar, Ahmed I. Foudah, Mohammed H. Alqarni, Omayma D. El-Gindi, Moshera M. El-Sherei & Essam Abdel-Sattar. (2023) Phytochemical Investigation, Antiulcer, Cyclooxygenase-2, and 15-Lipoxygenase Inhibitory Activities of Echinops erinaceus Kit Tan. Separations 10:2, pages 76.
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Kho Swen Jack, Mohd Razip Bin Asaruddin & Showkat Ahmad Bhawani. (2022) Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2. Chemical and Biological Technologies in Agriculture 9:1.
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Ke-Feng Yan, Hao Chen, Zhao-Yang Chen, Xiao-Sen Li, Chun-Gang Xu, Yu Zhang, Zhi-Ming Xia & Yi-Song Yu. (2021) Effect of H 2 O Molecules on the CO 2 Replacement in CH 4 Hydrate Behavior by Molecular Simulation . Energy & Fuels 35:9, pages 8126-8140.
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