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Synthesis, crystal structure, spectroscopic and computational studies of NLO active 2-methylimdazolium 4-nitrobenzoic acid single crystal.
Spectrochim Acta A Mol Biomol Spectrosc. 2024 Apr 5;310:123936. doi: 10.1016/j.saa.2024.123936. Epub 2024 Jan 22.
Spectrochim Acta A Mol Biomol Spectrosc. 2024.
PMID: 38277785
Bio-efficacy of insecticidal molecule emodin against dengue, filariasis, and malaria vectors.
Chinnasamy R, Govindasamy B, Venkatesh M, Magudeeswaran S, Dhanarajan A, Devarajan N, Willie P, Perumal V, Mekchay S, Krutmuang P.
Chinnasamy R, et al. Among authors: magudeeswaran s.
Environ Sci Pollut Res Int. 2023 May;30(22):61842-61862. doi: 10.1007/s11356-023-26290-0. Epub 2023 Mar 18.
Environ Sci Pollut Res Int. 2023.
PMID: 36934179
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Investigation of intermolecular interactions and binding mechanism of PU139 and PU141 molecules with p300 HAT enzyme via molecular docking, molecular dynamics simulations and binding free energy analysis.
Ramakrishnan J, Magudeeswaran S, Suresh S, Poomani K.
Ramakrishnan J, et al. Among authors: magudeeswaran s.
J Biomol Struct Dyn. 2023 Mar;41(4):1351-1365. doi: 10.1080/07391102.2021.2020164. Epub 2022 Jan 3.
J Biomol Struct Dyn. 2023.
PMID: 34974819
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Binding mechanism of naringenin with monoamine oxidase - B enzyme: QM/MM and molecular dynamics perspective.
Govindasamy H, Magudeeswaran S, Kandasamy S, Poomani K.
Govindasamy H, et al. Among authors: magudeeswaran s.
Heliyon. 2021 Apr 8;7(4):e06684. doi: 10.1016/j.heliyon.2021.e06684. eCollection 2021 Apr.
Heliyon. 2021.
PMID: 33898820
Free PMC article.
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Strong Binding of Leupeptin with TMPRSS2 Protease May Be an Alternative to Camostat and Nafamostat for SARS-CoV-2 Repurposed Drug: Evaluation from Molecular Docking and Molecular Dynamics Simulations.
Ramakrishnan J, Kandasamy S, Iruthayaraj A, Magudeeswaran S, Chinnasamy K, Poomani K.
Ramakrishnan J, et al. Among authors: magudeeswaran s.
Appl Biochem Biotechnol. 2021 Jun;193(6):1909-1923. doi: 10.1007/s12010-020-03475-8. Epub 2021 Jan 29.
Appl Biochem Biotechnol. 2021.
PMID: 33512650
Free PMC article.
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Identification of novel flavonoid inhibitor of Catechol-O-Methyltransferase enzyme by molecular screening, quantum mechanics/molecular mechanics and molecular dynamics simulations.
Govindasamy H, Magudeeswaran S, Poomani K.
Govindasamy H, et al. Among authors: magudeeswaran s.
J Biomol Struct Dyn. 2020 Nov;38(18):5307-5319. doi: 10.1080/07391102.2019.1699446. Epub 2019 Dec 23.
J Biomol Struct Dyn. 2020.
PMID: 31779524
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Binding mechanism of spinosine and venenatine molecules with p300 HAT enzyme: Molecular screening, molecular dynamics and free-energy analysis.
Magudeeswaran S, Poomani K.
Magudeeswaran S, et al.
J Cell Biochem. 2020 Feb;121(2):1759-1777. doi: 10.1002/jcb.29412. Epub 2019 Oct 21.
J Cell Biochem. 2020.
PMID: 31633226
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