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Molecular Simulation Volume 48, 2022 - Issue 13
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Articles

Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations

Shabbir Muhammada Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaCorrespondence[email protected]
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Afsheen Sabab Department of Chemistry, College of Science, University of Agriculture, Faisalabad, PakistanView further author information
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Rasheed Ahmad Kherab Department of Chemistry, College of Science, University of Agriculture, Faisalabad, PakistanView further author information
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Abdullah. G. Al-Sehemia Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi ArabiaView further author information
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H. Algarnic Department of Physics, College of Science, King Khalid University, Abha, Saudi ArabiaView further author information
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Javed Iqbalb Department of Chemistry, College of Science, University of Agriculture, Faisalabad, PakistanCorrespondence[email protected]
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Mohammad Y. Alshahranid Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Khalid University, Abha, Saudi ArabiaView further author information
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Aijaz Rasool Chaudhrye Department of Physics, College of Science, University of Bisha, Bisha, Saudi ArabiaView further author information
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Pages 1163-1174 | Received 25 Dec 2021, Accepted 21 Apr 2022, Published online: 14 May 2022

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Le Fu, Linan Zhao, Meichen Liang, Kun Ran, Jing Fu, Haoyu Qiu, Fei Li & Mao Shu. (2023) Identification of potential CAMKK2 inhibitors based on virtual screening and molecular dynamics simulation. Molecular Simulation 49:1, pages 27-35.
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Articles from other publishers (3)

Satish Anandan, Hittanahallikoppal Gajendramurthy Gowtham, C. S. Shivakumara, Anjana Thampy, Sudarshana Brijesh Singh, Mahadevamurthy Murali, Chandan Shivamallu, Sushma Pradeep, Natarajamurthy Shilpa, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Shiva Prasad Kollur & Daniel Glossman-Mitnik. (2022) Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target. Scientific Reports 12:1.
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Indeewarie H. Dissanayake, Upeka Bandaranayake, Lakshika R. Keerthirathna, Chamalika. Manawadu, Rajitha M. Silva, Boudjelal Mohamed, Rizwan Ali & Dinithi C. Peiris. (2022) Integration of in vitro and in-silico analysis of Caulerpa racemosa against antioxidant, antidiabetic, and anticancer activities. Scientific Reports 12:1.
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Bilal Ahmad Khan, Muhammad Ashfaq, Shabbir Muhammad, Khurram Shahzad Munawar, Muhammad Nawaz Tahir, Abdullah G. Al-Sehemi & Saleh S. Alarfaji. (2022) Exploring Highly Functionalized Tetrahydropyridine as a Dual Inhibitor of Monoamine Oxidase A and B: Synthesis, Structural Analysis, Single Crystal XRD, Supramolecular Assembly Exploration by Hirshfeld Surface Analysis, and Computational Studies. ACS Omega 7:33, pages 29452-29464.
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