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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 23
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Research Articles

Novel phytochemical inhibitors targeting monkeypox virus thymidine and serine/threonine kinase: integrating computational modeling and molecular dynamics simulation

Mitesh Patela Department of Biotechnology, Parul Institute of Applied Sciences and Centre of Research for Development, Parul University, Vadodara, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-9283-2124
ORCID Icon,
Abdulrahman S. Bazaidb Department of Medical Laboratory Science, College of Applied Medical Sciences, University of Hail, Hail, Saudi Arabia;c Molecular Diagnostics and Personalized Therapeutics Unit, University of Hail, Hail, Saudi ArabiaCorrespondence[email protected]
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Esam I. Azhard Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Saudi Arabia;e Special Infectious Agents Unit – BSL3, King Fahd Medical Research Center, King Abdulaziz University, Saudi Arabia
,
Hattan S. Gattand Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Saudi Arabia;e Special Infectious Agents Unit – BSL3, King Fahd Medical Research Center, King Abdulaziz University, Saudi Arabia
,
Naif K. Binsalehb Department of Medical Laboratory Science, College of Applied Medical Sciences, University of Hail, Hail, Saudi Arabia;c Molecular Diagnostics and Personalized Therapeutics Unit, University of Hail, Hail, Saudi Arabia
,
Mirav Patela Department of Biotechnology, Parul Institute of Applied Sciences and Centre of Research for Development, Parul University, Vadodara, India
,
Malvi Surtif Bapalal Vaidya Botanical Research Centre, Department of Biosciences, Veer Narmad South Gujarat University, Surat, Gujarat, IndiaORCID Iconhttps://orcid.org/0000-0002-7609-3026
ORCID Icon &
Mohd Adnanc Molecular Diagnostics and Personalized Therapeutics Unit, University of Hail, Hail, Saudi Arabia;g Department of Biology, College of Science, University of Hail, Hail, Saudi ArabiaORCID Iconhttps://orcid.org/0000-0002-7080-6822
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Pages 13679-13695 | Received 25 Nov 2022, Accepted 06 Feb 2023, Published online: 28 Feb 2023

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Abderahmane Linani, Khedidja Benarous, Ebru Erol, Leila Bou-Salah, Talia Serseg & Mohamed Yousfi. In silico analysis of identified molecules using LC–HR/MS of Cupressus sempervirens L. ethyl acetate fraction against three monkeypox virus targets. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-16.
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Articles from other publishers (3)

Abhigyan Choudhury, Anshuman Chandra, Turki M. Dawoud, Hiba-Allah Nafidi, Nagendra Singh & Mohammed Bourhia. (2023) Immunoinformatics and reverse vaccinology approach in designing a novel highly immunogenic multivalent peptide-based vaccine against the human monkeypox virus. Frontiers in Molecular Biosciences 10.
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Abdulrahman S. Bazaid, Ahmed Alsolami, Mitesh Patel, Aiah Mustafa Khateb, Abdu Aldarhami, Mejdi Snoussi, Shekah M. Almusheet & Husam Qanash. (2023) Antibiofilm, Antimicrobial, Anti-Quorum Sensing, and Antioxidant Activities of Saudi Sidr Honey: In Vitro and Molecular Docking Studies. Pharmaceutics 15:9, pages 2177.
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Madhusmita Rout, Sarbani Mishra, Suchanda Dey, Mahender Kumar Singh, Budheswar Dehury & Sanghamitra Pati. (2023) Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulations. Computers in Biology and Medicine 162, pages 107116.
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