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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 4
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Research Articles

Finding potent inhibitors for COVID-19 main protease (Mpro): an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA

Mohit Motiwalea Computational and Synthetic Chemistry Lab, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, VNS Group of Institutions, Bhopal, India
,
Neetu Singh Yadavb Department of Biochemical Engineering and Biotechnology, Indian Institute of Technology, Delhi, New Delhi, India
,
Sushil Kumarc Department of Botany, Shaheed Mangal Pandey Govt. P.G. College, Madhavpurum, Meerut, India
,
Tushar Kushwahad Department of Biophysics, All India Institute of Medical Sciences, New Delhi, India
,
Gourav Choudhire Department of Botany, CCS University, Meerut, Meerut, India
,
Supriya Sharmaa Computational and Synthetic Chemistry Lab, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, VNS Group of Institutions, Bhopal, India
&
Pradeep Kumar Singoura Computational and Synthetic Chemistry Lab, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, VNS Group of Institutions, Bhopal, IndiaCorrespondence[email protected]
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Pages 1534-1545 | Received 17 Jun 2020, Accepted 23 Sep 2020, Published online: 08 Oct 2020

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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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Maryam Hasanzadeh Esfahani, Liana Ghasemi, Mahdi Behzad, Eliska Skorepova & Michal Dusek. (2023) Design, Spectroscopic, and Crystal Structural Characterization of New Pyrazolone-Based Schiff Bases: Molecular Docking Investigations against SARS-Covid-19 Main Proteases (PDB Ids: 6LU7 and 7TLL). Polycyclic Aromatic Compounds 43:10, pages 8933-8945.
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Erkan Oner, Khattab Al-Khafaji, Mezher H. Mezher, Ilter Demirhan, Jaafar Suhail Wadi, Ergul Belge Kurutas, Serap Yalin & Kiattawee Choowongkomon. (2023) Investigation of berberine and its derivatives in Sars Cov-2 main protease structure by molecular docking, PROTOX-II and ADMET methods: in machine learning and in silico study. Journal of Biomolecular Structure and Dynamics 41:19, pages 9366-9381.
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Lakshay Malhotra, Punit Kaur & Abdul Samath Ethayathulla. (2023) Flavonoids as potential reactivators of structural mutation p53Y220C by computational and cell-based studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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Anu Dalal, Tushar Kushwaha, Gourav Choudhir, Krishna K. Inampudi, Tarak Karmakar, P. Hariprasad & Shivajirao L. Gholap. (2023) Computational investigations on the potential role of hygrophorones as quorum sensing inhibitors against LasR protein of Pseudomonas aeruginosa. Journal of Biomolecular Structure and Dynamics 41:6, pages 2249-2259.
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Mithun Rudrapal, Abdul Rashid Issahaku, Clement Agoni, Atul R. Bendale, Akhil Nagar, Mahmoud E. S. Soliman & Deepak Lokwani. (2022) In silico screening of phytopolyphenolics for the identification of bioactive compounds as novel protease inhibitors effective against SARS-CoV-2. Journal of Biomolecular Structure and Dynamics 40:20, pages 10437-10453.
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Luiz Carlos Saramago, Marcos V. Santana, Bárbara Figueira Gomes, Rafael Ferreira Dantas, Mario R. Senger, Pedro Henrique Oliveira Borges, Vivian Neuza dos Santos Ferreira, Alice dos Santos Rosa, Amanda Resende Tucci, Milene Dias Miranda, Petra Lukacik, Claire Strain-Damerell, C. David Owen, Martin Austin Walsh, Sabrina Baptista Ferreira & Floriano Paes Silva-Junior. (2023) AI-Driven Discovery of SARS-CoV-2 Main Protease Fragment-like Inhibitors with Antiviral Activity In Vitro . Journal of Chemical Information and Modeling 63:9, pages 2866-2880.
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David Ebuka Arthur, Benjamin Osebi Elegbe, Augustina Oyibo Aroh & Mahmoud Soliman. (2022) Computational drug design of novel COVID-19 inhibitor. Bulletin of the National Research Centre 46:1.
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Saeid Maghsoudi, Bahareh Taghavi Shahraki, Fatemeh Rameh, Masoomeh Nazarabi, Yousef Fatahi, Omid Akhavan, Mohammad Rabiee, Ebrahim Mostafavi, Eder C. Lima, Mohammad Reza Saeb & Navid Rabiee. (2022) A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery . Chemical Biology & Drug Design 100:5, pages 699-721.
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Abhay Tiwari, Garima Singh, Gourav Choudhir, Mohit Motiwale, Nidhi Joshi, Vasudha Sharma, Rupesh K. Srivastava, Satyawati Sharma, Marco Tutone & Pradeep Kumar Singour. (2022) Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach. Molecules 27:17, pages 5620.
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Amit Lochab, Rakhi Thareja, Sangeeta D. Gadre & Reena Saxena. (2021) Potential Protein and Enzyme Targets for In‐silico Development and Repurposing of Drug Against Coronaviruses. ChemistrySelect 6:46, pages 13363-13381.
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Iqbal Azad, Tahmeena Khan, Akhilesh Kumar Maurya, Mohd. Irfan Azad, Nidhi Mishra & Amer M. Alanazi. (2021) Identification of Severe Acute Respiratory Syndrome Coronavirus‐2 inhibitors through in silico structure‐based virtual screening and molecular interaction studies. Journal of Molecular Recognition 34:10.
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Belmina Saric, Nikolina Tomic, Abdurahim Kalajdzic, Naris Pojskic & Lejla Pojskic. (2021) In silico analysis of selected components of grapefruit seed extract against SARS-CoV-2 main protease . The EuroBiotech Journal 5:s1, pages 5-12.
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Tarik Ikanovic, Emir Sehercehajic, Belmina Saric, Nikolina Tomic & Rifat Hadziselimovic. 2021. New Technologies, Development and Application IV. New Technologies, Development and Application IV 897 903 .

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