Samanta S - Search Results

1

Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics Simulations.

Samanta S, Sk MF, Koirala S, Kar P. Samanta S, et al. J Phys Chem B. 2024 Oct 31;128(43):10565-10580. doi: 10.1021/acs.jpcb.4c03217. Epub 2024 Oct 21. J Phys Chem B. 2024. PMID: 39432460

2

Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations.

Samanta S, Sk MF, Koirala S, Kar P. Samanta S, et al. SAR QSAR Environ Res. 2023 Oct 26:1-29. doi: 10.1080/1062936X.2023.2266364. Online ahead of print. SAR QSAR Environ Res. 2023. PMID: 37881946

3

Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odyssey.

Sk MF, Samanta S, Poddar S, Kar P. Sk MF, et al. Among authors: samanta s. J Comput Aided Mol Des. 2024 Feb 7;38(1):8. doi: 10.1007/s10822-023-00548-8. J Comput Aided Mol Des. 2024. PMID: 38324213

4

Prediction of Rab5B inhibitors through integrative in silico techniques.

Kashyap D, Koirala S, Saini V, Bagde PH, Samanta S, Kar P, Jha HC. Kashyap D, et al. Among authors: samanta s. Mol Divers. 2024 Aug;28(4):2547-2562. doi: 10.1007/s11030-023-10693-9. Epub 2023 Jul 28. Mol Divers. 2024. PMID: 37505376

5

Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an in-silico study.

Koirala S, Roy R, Samanta S, Mahapatra S, Kar P. Koirala S, et al. Among authors: samanta s. J Biomol Struct Dyn. 2024;42(20):11201-11214. doi: 10.1080/07391102.2023.2260892. Epub 2023 Sep 28. J Biomol Struct Dyn. 2024. PMID: 37771163

6

Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.

Sk MF, Samanta S, Poddar S, Kar P. Sk MF, et al. Among authors: samanta s. J Comput Chem. 2024 Feb 15;45(5):247-263. doi: 10.1002/jcc.27234. Epub 2023 Oct 3. J Comput Chem. 2024. PMID: 37787086

7

Molecular level investigation for identifying potential inhibitors against thymidylate kinase of monkeypox through in silico approaches.

Koirala S, Samanta S, Mahapatra S, Ursal KD, Poddar S, Kar P. Koirala S, et al. Among authors: samanta s. J Biomol Struct Dyn. 2024;42(23):13247-13260. doi: 10.1080/07391102.2023.2274982. Epub 2023 Nov 1. J Biomol Struct Dyn. 2024. PMID: 37909473

8

Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations.

Koirala S, Samanta S, Kar P. Koirala S, et al. Among authors: samanta s. SAR QSAR Environ Res. 2024 Jun;35(6):457-482. doi: 10.1080/1062936X.2024.2363195. Epub 2024 Jun 10. SAR QSAR Environ Res. 2024. PMID: 38855951

9

Development of chalcone-like derivatives and their biological and mechanistic investigations as novel influenza nuclear export inhibitors.

Liu C, Zhang Y, Li P, Jia H, Ju H, Zhang J, Ferreira da Silva-Júnior E, Samanta S, Kar P, Huang B, Liu X, Zhan P. Liu C, et al. Among authors: samanta s. Eur J Med Chem. 2023 Dec 5;261:115845. doi: 10.1016/j.ejmech.2023.115845. Epub 2023 Sep 29. Eur J Med Chem. 2023. PMID: 37804770

10

Computational insights into VacA toxin inhibition: harnessing FDA-approved antibiotics against Helicobacter pylori.

Kashyap D, Koirala S, Roy R, Saini V, Varshney N, Bagde PH, Samanta S, Kar P, Jha HC. Kashyap D, et al. Among authors: samanta s. J Biomol Struct Dyn. 2024;42(24):13725-13737. doi: 10.1080/07391102.2023.2278080. Epub 2023 Nov 8. J Biomol Struct Dyn. 2024. PMID: 37937550

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