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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 21
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Research Articles

Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro

G. Mahaboob Bashaa Department of Organic Chemistry, Foods, Drugs and Water, College of Science and Technology, Andhra University, Visakhapatnam, IndiaView further author information
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Rishikesh S. Parulekarb Department of Pharmaceutical Chemistry, BharatiVidyapeeth College of Pharmacy, Kolhapur, IndiaORCID Iconhttps://orcid.org/0000-0001-9568-9039View further author information
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Abdullah G. Al-Sehemic Research Center for Advanced Materials Science, King Khalid University, Abha, Saudi Arabia;d Department of Chemistry, King Khalid University, Abha, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0002-6793-3038View further author information
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Mehboobali Panniparac Research Center for Advanced Materials Science, King Khalid University, Abha, Saudi Arabia;d Department of Chemistry, King Khalid University, Abha, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0003-4845-838XView further author information
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Vidavalur Siddaiaha Department of Organic Chemistry, Foods, Drugs and Water, College of Science and Technology, Andhra University, Visakhapatnam, IndiaView further author information
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Sunanda Kumarie Department of Microbiology, Andhra University, Visakhapatnam, IndiaView further author information
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Prafulla B. Choudharib Department of Pharmaceutical Chemistry, BharatiVidyapeeth College of Pharmacy, Kolhapur, IndiaORCID Iconhttps://orcid.org/0000-0002-9137-3982View further author information
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Yasinalli Tambolif School of Chemical Sciences, SRTM University, Nanded, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-5161-0170View further author information
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Pages 11095-11110 | Received 28 Dec 2020, Accepted 10 Jul 2021, Published online: 26 Jul 2021

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Sanket Rathod, Sreenath Dey, Swaranjali Pawar, Rakesh Dhavale, Prafulla Choudhari, Eerappa Rajakumara, Deepak Mahuli, Durgacharan Bhagwat, Yasinalli Tamboli, Poournima Sankpal, Sachin Mali & Harinath More. (2023) Identification of potential biogenic chalcones against antibiotic resistant efflux pump (AcrB) via computational study. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Abdullah G. Al-Sehemi, Rishikesh S. Parulekar, Mehboobali Pannipara, Manzur Ali P P, Pudukulathan K. Zubaidha, Manish S. Bhatia, Tapan Kumar Mohanta & Ahmed Al-Harrasi. (2023) In silico evaluation of NO donor heterocyclic vasodilators as SARS-CoV-2 Mpro protein inhibitor. Journal of Biomolecular Structure and Dynamics 41:1, pages 280-297.
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Articles from other publishers (2)

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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Abdullah G. Al-Sehemi, Mehboobali Pannipara, Rishikesh S. Parulekar, Jaydeo T. Kilbile, Prafulla B. Choudhari & Mubarak H. Shaikh. (2022) In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2. Journal of Saudi Chemical Society 26:3, pages 101453.
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