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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 11
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Research Articles

Identification of potential SARS-CoV-2 Mpro inhibitors integrating molecular docking and water thermodynamics

M. Elizabeth SobhiaNational Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Punjab, IndiaCorrespondence[email protected]
,
Ketan GhoshNational Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Punjab, India
,
Srikanth SivangulaNational Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Punjab, India
,
Siva KumarNational Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Punjab, India
&
Harmanpreet SinghNational Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Punjab, India
Pages 5079-5089 | Received 01 Oct 2020, Accepted 17 Dec 2020, Published online: 08 Jan 2021

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Jie Dong, Mihayl Varbanov, Stéphanie Philippot, Fanny Vreken, Wen-bin Zeng & Vincent Blay. (2023) Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings. Journal of Enzyme Inhibition and Medicinal Chemistry 38:1, pages 24-35.
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Shenvi Kudchadker Gayatri, Vaishnavi Chhabra, Harish Kumar & M. Elizabeth Sobhia. (2023) Identification of prospective covalent inhibitors for SARS-CoV-2 main protease using structure-based approach. Journal of Biomolecular Structure and Dynamics 41:16, pages 7913-7930.
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Mohanad A. Mahgoub, Ahmed Alnaem, Mohammed Fadlelmola, Mazin Abo-idris, Alaa A. Makki, Abdelgadir A. Abdelgadir & Abdulrahim A. Alzain. (2023) Discovery of novel potential inhibitors of TMPRSS2 and Mpro of SARS‐CoV‐2 using E-pharmacophore and docking-based virtual screening combined with molecular dynamic and quantum mechanics. Journal of Biomolecular Structure and Dynamics 41:14, pages 6775-6788.
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Articles from other publishers (2)

Jovica Branković, Vesna M. Milovanović, Dušica Simijonović, Slađana Novaković, Zorica D. Petrović, Snežana S. Trifunović, Goran A. Bogdanović & Vladimir P. Petrović. (2022) Pyrazolone-type compounds: synthesis and in silico assessment of antiviral potential against key viral proteins of SARS-CoV-2 . RSC Advances 12:25, pages 16054-16070.
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Bhupinder Kaur, Himadri Sekhar Maity, Madhulekha Rakshit, Prem Prakash Srivastav & Ahindra Nag. (2021) Cryo-Ground Mango Kernel Powder: Characterization, LC-MS/MS Profiling, Purification of Antioxidant-Rich Gallic Acid, and Molecular Docking Study of Its Major Polyphenols as Potential Inhibitors against SARS-CoV-2 M pro . ACS Food Science & Technology 1:10, pages 1776-1786.
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