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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 24
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Research Articles

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking

Shivananda Kandagallaa Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, RussiaCorrespondence[email protected]; [email protected] [email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0003-4540-3500
ORCID Icon,
Jurica Novaka Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, RussiaCorrespondence[email protected]; [email protected] [email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0001-5744-6677
ORCID Icon,
Sharath Belenahalli Shekarappab Department of PG Studies and Research in Biotechnology and Bioinformatics, Kuvempu University, Shivamogga, Karnataka, IndiaORCID Iconhttps://orcid.org/0000-0003-2695-6484
ORCID Icon,
Maria A. Grishinaa Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, RussiaORCID Iconhttps://orcid.org/0000-0002-2573-4831
ORCID Icon,
Vladimir A. Potemkina Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, RussiaORCID Iconhttps://orcid.org/0000-0002-5244-8718
ORCID Icon &
Bhimanagoud Kumbarb Department of PG Studies and Research in Biotechnology and Bioinformatics, Kuvempu University, Shivamogga, Karnataka, India;c ICAR-National Institute of Veterinary Epidemiology and Disease Informatics, Bengaluru, Karnataka, IndiaCorrespondence[email protected]; [email protected] [email protected] [email protected]
ORCID Iconhttps://orcid.org/0000-0002-9980-3246
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Pages 13547-13563 | Received 17 Jul 2021, Accepted 01 Oct 2021, Published online: 18 Oct 2021

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Adarsh Kumar, Jurica Novak, Ankit Kumar Singh, Harshwardhan Singh, Suresh Thareja, Prateek Pathak, Maria Grishina, Amita Verma & Pradeep Kumar. (2023) Virtual screening, structure based pharmacophore mapping, and molecular simulation studies of pyrido[2,3-d]pyrimidines as selective thymidylate synthase inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (2)

Jurica Novak, Vadim E. Tseilikman, Olga B. Tseilikman, Svetlana S. Lazuko, Lyudmila E. Belyeva, Azam Rahmani & Julia Fedotova. (2023) Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo Study. Pharmaceuticals 16:2, pages 251.
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Ankit Kumar Singh, Jurica Novak, Adarsh Kumar, Harshwardhan Singh, Suresh Thareja, Prateek Pathak, Maria Grishina, Amita Verma, Jagat Pal Yadav, Habibullah Khalilullah, Vikas Pathania, Hemraj Nandanwar, Mariusz Jaremko, Abdul-Hamid Emwas & Pradeep Kumar. (2022) Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine–sulfonamide hybrids as selective BRAF V600E inhibitors . RSC Advances 12:46, pages 30181-30200.
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