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Journal of Biomolecular Structure and Dynamics Volume 39, 2021 - Issue 18
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Structural insight to hydroxychloroquine-3C-like proteinase complexation from SARS-CoV-2: inhibitor modelling study through molecular docking and MD-simulation study

Soumita Mukherjeea Department of Chemistry, National Institute of Technology-Durgapur, Durgapur, West Bengal, India
,
Subrata Dasguptaa Department of Chemistry, National Institute of Technology-Durgapur, Durgapur, West Bengal, India
,
Tapasendra Adhikaryb Department of Metallurgical & Materials Engineering, Indian Institute of Technology, Kharagpur, West Bengal, India
,
Utpal Adhikaria Department of Chemistry, National Institute of Technology-Durgapur, Durgapur, West Bengal, India
&
Sujit Sankar Panjaa Department of Chemistry, National Institute of Technology-Durgapur, Durgapur, West Bengal, IndiaCorrespondence[email protected]
Pages 7322-7334 | Received 29 May 2020, Accepted 28 Jul 2020, Published online: 10 Aug 2020

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Akanksha Sharma, Mandeep Kaur, Priya Yadav, Gurpal Singh & Ravi Pratap Barnwal. (2023) Expediting the drug discovery for ideal leads against SARS-CoV-2 via molecular docking of repurposed drugs. Journal of Biomolecular Structure and Dynamics 41:16, pages 7949-7965.
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Birendra Kumar, P. Parasuraman, Thirupathihalli Pandurangappa Krishna Murthy, Manikanta Murahari & Vivek Chandramohan. (2022) In silico screening of therapeutic potentials from Strychnos nux-vomica against the dimeric main protease (Mpro) structure of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:17, pages 7796-7814.
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Chirag N. Patel, Dweipayan Goswami, Prasanth Kumar Sivakumar & Himanshu A. Pandya. (2022) Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations. Journal of Biomolecular Structure and Dynamics 40:17, pages 7744-7761.
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Dhaval Patel, Mohd Athar & P. C Jha. (2022) Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:7, pages 3071-3081.
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Articles from other publishers (7)

Xiaodong Luan, Xinming Li, Yufan Li, Gengchen Su, Wanchao Yin, Yi Jiang, Ning Xu, Feng Wang, Wang Cheng, Ye Jin, Leike Zhang, H. Eric Xu, Yi Xue & Shuyang Zhang. (2022) Antiviral drug design based on structural insights into the N-terminal domain and C-terminal domain of the SARS-CoV-2 nucleocapsid protein. Science Bulletin 67:22, pages 2327-2335.
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Jignesh Prajapati, Rohit Patel, Priyashi Rao, Meenu Saraf, Rakesh Rawal & Dweipayan Goswami. (2022) Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study. Structural Chemistry 33:5, pages 1619-1643.
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Rohit Patel, Jignesh Prajapati, Priyashi Rao, Rakesh M. Rawal, Meenu Saraf & Dweipayan Goswami. (2021) Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation. Molecular Diversity 26:4, pages 2189-2209.
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Kaifu Gao, Rui Wang, Jiahui Chen, Limei Cheng, Jaclyn Frishcosy, Yuta Huzumi, Yuchi Qiu, Tom Schluckbier, Xiaoqi Wei & Guo-Wei Wei. (2022) Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2. Chemical Reviews 122:13, pages 11287-11368.
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Mohamed Fadlalla, Mazin Ahmed, Musab Ali, Abdulrhman A. Elshiekh & Bashir A. Yousef. (2022) Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models. Current Pharmacology Reports 8:3, pages 212-226.
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Priyashi Rao, Rohit Patel, Arpit Shukla, Paritosh Parmar, Rakesh M. Rawal, Meenu Saraf & Dweipayan Goswami. (2021) Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular dynamics simulation. Molecular Diversity 26:1, pages 309-329.
Crossref
Vinay Kumar & Kunal Roy. 2021. In Silico Modeling of Drugs Against Coronaviruses. In Silico Modeling of Drugs Against Coronaviruses 579 614 .

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