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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 14
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Research Articles

Anti-HIV-drug and phyto-flavonoid combination against SARS-CoV-2: a molecular docking-simulation base assessment

Shasank S. Swaina Division of Microbiology & NCDs, ICMR-Regional Medical Research Centre, Bhubaneswar, Odisha, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-5089-8304View further author information
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Satya R. Singhb Centre for Bioinformatics, Pondicherry University, Puducherry, IndiaORCID Iconhttps://orcid.org/0000-0003-0639-4453View further author information
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Alaka Sahooc Department of Skin & VD, Institute of Medical Sciences & SUM Hospital, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar, Odisha, IndiaView further author information
,
Tahziba Hussaina Division of Microbiology & NCDs, ICMR-Regional Medical Research Centre, Bhubaneswar, Odisha, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-9430-5010View further author information
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Sanghamitra Patid Division of Public Health & Research, ICMR-Regional Medical Research Centre, Bhubaneswar, Odisha, IndiaORCID Iconhttps://orcid.org/0000-0002-7717-5592View further author information
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Pages 6463-6476 | Received 23 Dec 2020, Accepted 31 Jan 2021, Published online: 15 Feb 2021

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Bibi Kubra, Syed Lal Badshah, Shah Faisal, Mohamed Sharaf, Abdul-Hamid Emwas, Mariusz Jaremko & Mohnad Abdalla. (2023) Inhibition of the predicted allosteric site of the SARS-CoV-2 main protease through flavonoids. Journal of Biomolecular Structure and Dynamics 41:18, pages 9103-9120.
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Priyanka Purohit, Jiban Jyoti Dash, Jules Tshishimbi Muya & Biswa Ranjan Meher. (2023) Molecular insights to the binding interactions of APNS containing HIV-protease inhibitors against SARS-CoV-2 Mpro: an in silico approach towards drug repurposing. Journal of Biomolecular Structure and Dynamics 41:9, pages 3900-3913.
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Sreus A. G. Naidu, Yamini B. Tripathi, Priya Shree, Roger A. Clemens & A. Satyanarayan Naidu. (2023) Phytonutrient Inhibitors of SARS-CoV-2/NSP5-Encoded Main Protease (Mpro) Autocleavage Enzyme Critical for COVID-19 Pathogenesis. Journal of Dietary Supplements 20:2, pages 284-311.
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Articles from other publishers (8)

Emmanuel Mfotie Njoya, Hermine L. D. Maza, Shasank S. Swain, Chika. I. Chukwuma, Pierre Mkounga, Yves M. Nguekeu Mba, Samson S. Mashele, Tshepiso J. Makhafola & Lyndy J. McGaw. (2023) Natural Compounds Isolated from African Mistletoes (Loranthaceae) Exert Anti-Inflammatory and Acetylcholinesterase Inhibitory Potentials: In Vitro and In Silico Studies. Applied Sciences 13:4, pages 2606.
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Bhanumati Sarkar, Prosun Bhattacharya, Chien Yen Chen, Jyoti Prakash Maity & Titas Biswas. (2022) A comprehensive characterization and therapeutic properties in ripened Noni fruits (Morinda citrifolia L.). International Journal of Experimental Research and Review 29, pages 10-32.
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Yiping Lu, Wenfeng Zhang, Huayao Li, Cun Liu, Dandan Gao, Jing Zhuang, Ruijuan Liu, Jibiao Wu & Changgang Sun. (2022) The Mechanism of Quercetin in the Treatment of Lung Squamous Cell Carcinoma Based on a Protein-Protein Interaction Network. Evidence-Based Complementary and Alternative Medicine 2022, pages 1-14.
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Shasank S. Swain & Tahziba Hussain. (2022) Combined Bioinformatics and Combinatorial Chemistry Tools to Locate Drug‐Able Anti‐TB Phytochemicals: A Cost‐Effective Platform for Natural Product‐Based Drug Discovery. Chemistry & Biodiversity 19:11.
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Piyush Kashyap, Mamta Thakur, Nidhi Singh, Deep Shikha, Shiv Kumar, Poonam Baniwal, Yogender Singh Yadav, Minaxi Sharma, Kandi Sridhar & Baskaran Stephen Inbaraj. (2022) In Silico Evaluation of Natural Flavonoids as a Potential Inhibitor of Coronavirus Disease. Molecules 27:19, pages 6374.
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Shasank S. Swain, Satya R. Singh, Alaka Sahoo, Pritam Kumar Panda, Tahziba Hussain & Sanghamitra Pati. (2022) Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro . Proteins: Structure, Function, and Bioinformatics 90:9, pages 1617-1633.
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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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Shasank Sekhar Swain, Gunanidhi Sahoo, Pravati Kumari Mahapatra & Sujogya Kumar Panda. (2022) Disease Burden and Current Therapeutical Status of Leprosy with Special Emphasis on Phytochemicals. Current Topics in Medicinal Chemistry 22:19, pages 1611-1625.
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