Kapusta K - Search Results

1

Investigation of cannabidiol's potential targets in limbic seizures. In-silico approach.

Olafuyi O, Kapusta K, Reed A, Kolodziejczyk W, Saloni J, Hill GA. Olafuyi O, et al. Among authors: kapusta k. J Biomol Struct Dyn. 2023 Sep-Oct;41(16):7744-7756. doi: 10.1080/07391102.2022.2124454. Epub 2022 Sep 21. J Biomol Struct Dyn. 2023. PMID: 36129109 Free PMC article.

2

N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies.

Kapusta K, Sizochenko N, Anderson ML, Kolodziejczyk W, Voronkov EO, Saloni J, Leszczynski J, Hill GA. Kapusta K, et al. J Biomol Struct Dyn. 2021 Feb;39(3):867-880. doi: 10.1080/07391102.2020.1719203. Epub 2020 Jan 31. J Biomol Struct Dyn. 2021. PMID: 31965914

3

Antioxidant Activity of Selected Phenolic Acids-Ferric Reducing Antioxidant Power Assay and QSAR Analysis of the Structural Features.

Spiegel M, Kapusta K, Kołodziejczyk W, Saloni J, Żbikowska B, Hill GA, Sroka Z. Spiegel M, et al. Among authors: kapusta k. Molecules. 2020 Jul 7;25(13):3088. doi: 10.3390/molecules25133088. Molecules. 2020. PMID: 32645868 Free PMC article.

4

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling.

Kapusta K, Kar S, Collins JT, Franklin LM, Kolodziejczyk W, Leszczynski J, Hill GA. Kapusta K, et al. J Biomol Struct Dyn. 2021 Oct;39(17):6810-6827. doi: 10.1080/07391102.2020.1806930. Epub 2020 Aug 14. J Biomol Struct Dyn. 2021. PMID: 32795148 Free PMC article.

5

Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex.

Saloni J, Swami S, Kapusta K, Hill GA. Saloni J, et al. Among authors: kapusta k. J Mol Model. 2021 May 5;27(6):153. doi: 10.1007/s00894-021-04765-6. J Mol Model. 2021. PMID: 33950296

6

Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants.

Ovchynnykova O, Kapusta K, Sizochenko N, Sukhyy KM, Kolodziejczyk W, Hill GA, Saloni J. Ovchynnykova O, et al. Among authors: kapusta k. Molecules. 2022 Oct 28;27(21):7336. doi: 10.3390/molecules27217336. Molecules. 2022. PMID: 36364158 Free PMC article.

7

Computational Approach for the Development of pH-Selective PD-1/PD-L1 Signaling Pathway Inhibition in Fight with Cancer.

McDowell RC, Booth JD, McGowan A, Kolodziejczyk W, Hill GA, Banerjee S, Feng M, Kapusta K. McDowell RC, et al. Among authors: kapusta k. Cancers (Basel). 2024 Jun 22;16(13):2295. doi: 10.3390/cancers16132295. Cancers (Basel). 2024. PMID: 39001358 Free PMC article.

8

Molecular Mechanisms Underlying the Spectral Shift in Zebrafish Cone Opsins.

Chi LA, Pandey SK, Kolodziejczyk W, Lund-Andersen P, Barnes JE, Kapusta K, Patel JS. Chi LA, et al. Among authors: kapusta k. bioRxiv [Preprint]. 2024 Sep 24:2024.09.24.614827. doi: 10.1101/2024.09.24.614827. bioRxiv. 2024. PMID: 39386526 Free PMC article. Preprint.

9

In Silico Study on Natural Chemical Compounds from Citric Essential Oils as Potential Inhibitors of an Omicron (BA.1) SARS-CoV-2 Mutants' Spike Glycoprotein.

Ovchynnykova O, Booth JD, Cocroft TM, Sukhyy KM, Kapusta K. Ovchynnykova O, et al. Among authors: kapusta k. Curr Comput Aided Drug Des. 2024 Jan 4. doi: 10.2174/0115734099275132231213055138. Online ahead of print. Curr Comput Aided Drug Des. 2024. PMID: 38178668

10

QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.

Kapusta K, Sizochenko N, Karabulut S, Okovytyy S, Voronkov E, Leszczynski J. Kapusta K, et al. J Mol Model. 2018 Feb 17;24(3):59. doi: 10.1007/s00894-018-3593-z. J Mol Model. 2018. PMID: 29455382

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