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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 16
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Research Articles

Potential inhibitors of angiotensin converting enzyme 2 receptor of COVID-19 by Corchorus olitorius Linn using docking, molecular dynamics, conceptual DFT investigation and pharmacophore mapping

Fouzia Meslia Department of Chemistry, Abu-Bakr Belkaid University of Tlemcen, Tlemcen, Algeria;b Laboratory of Naturals Products and Bioactive-Lasnabio, Tlemcen, AlgeriaCorrespondence[email protected]
,
Meriem Ghalema Department of Chemistry, Abu-Bakr Belkaid University of Tlemcen, Tlemcen, Algeria;c Department of Biology, Abu-Bakr Belkaid University of Tlemcen, Tlemcen, Algeria
,
Ismail Daoudb Laboratory of Naturals Products and Bioactive-Lasnabio, Tlemcen, Algeria;d Department of Matter Sciences, Mohamed Khider University of Biskra, Biskra, Algeria
&
Said Ghalema Department of Chemistry, Abu-Bakr Belkaid University of Tlemcen, Tlemcen, Algeria;b Laboratory of Naturals Products and Bioactive-Lasnabio, Tlemcen, Algeria
Pages 7311-7323 | Received 22 Dec 2020, Accepted 23 Feb 2021, Published online: 11 Mar 2021

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Benhamidat Lyna, Mesli Fouzia, Bensaid Okkacha, Mohammed El Amine Dib & Alain Muselli. (2023) A combined in vitro–in silico approach for the discovery of novel endogenous enzymatic and ctDNA sequence of bioactive molecules from aerial and root parts of Centaurea sulphurea as antioxidant’s agents. Journal of Biomolecular Structure and Dynamics 41:12, pages 5516-5537.
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Ismail Daoud, Fouzia Mesli, Nadjib Melkemi, Said Ghalem & Toufik Salah. (2022) Discovery of potential SARS-CoV 3CL protease inhibitors from approved antiviral drugs using: virtual screening, molecular docking, pharmacophore mapping evaluation and dynamics simulation. Journal of Biomolecular Structure and Dynamics 40:23, pages 12574-12591.
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Jyoti Rani, Anasuya Bhargav, Faez Iqbal Khan, Srinivasan Ramachandran, Dakun Lai & Urmi Bajpai. (2022) In silico prediction of natural compounds as potential multi-target inhibitors of structural proteins of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:22, pages 12118-12134.
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Articles from other publishers (4)

Gaurav Sharma, Lin Frank Song & Kenneth M. Merz. (2022) Effect of an Inhibitor on the ACE2-Receptor-Binding Domain of SARS-CoV-2. Journal of Chemical Information and Modeling 62:24, pages 6574-6585.
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Sarah Mousavi, Shima Zare, Mahmoud Mirzaei & Awat Feizi. (2022) Novel Drug Design for Treatment of COVID-19: A Systematic Review of Preclinical Studies. Canadian Journal of Infectious Diseases and Medical Microbiology 2022, pages 1-70.
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Ashok Biswas, Susmita Dey, Siqi Huang, Yong Deng, Ziggiju Mesenbet Birhanie, Jiangjiang Zhang, Delara Akhter, Liangliang Liu & Defang Li. (2022) A Comprehensive Review of C. capsularis and C. olitorius: A Source of Nutrition, Essential Phytoconstituents and Pharmacological Activities. Antioxidants 11:7, pages 1358.
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Nada M. Mostafa, Muhammad I. Ismail, Amr M. El-Araby, Dina M. Bahgat, Ahmed M. Elissawy, Ahmed M. Mostafa, Omayma A. Eldahshan & Abdel Nasser B. Singab. (2022) Investigation of SARS-CoV-2 Main Protease Potential Inhibitory Activities of Some Natural Antiviral Compounds Via Molecular Docking and Dynamics Approaches. Phyton 91:5, pages 1089-1104.
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