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Research Articles

Probing the binding mechanism of mercaptoguanine derivatives as inhibitors of HPPK by docking and molecular dynamics simulations

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Pages 3507-3521 | Received 07 Oct 2016, Accepted 08 Nov 2016, Published online: 30 Nov 2016

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Saurabh Kumar Bhati, Monika Jain, Jayaraman Muthukumaran & Amit Kumar Singh. (2023) A computational perspective towards the identification of promising lead molecules against 6-hydroxy-methyl dihydropterin pyrophosphokinase (HPPK) from Acinetobacter baumannii. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-10.
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Parthiban Marimuthu & Kalaimathy Singaravelu. (2019) Unraveling the molecular mechanism of benzothiophene and benzofuran scaffold-merged compounds binding to anti-apoptotic Myeloid cell leukemia 1. Journal of Biomolecular Structure and Dynamics 37:8, pages 1992-2003.
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Parthiban Marimuthu, Pavithra K. Balasubramanian & Kalaimathy Singaravelu. (2018) Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein. Journal of Biomolecular Structure and Dynamics 36:10, pages 2654-2667.
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Articles from other publishers (5)

Perumal Manivel, Parthiban Marimuthu & Malaichamy Ilanchelian. (2023) Deciphering the binding site and mechanism of new methylene blue with serum albumins: A multispectroscopic and computational investigation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 300, pages 122900.
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Sourav Chowdhury, Daniel C. Zielinski, Christopher Dalldorf, Joao V. Rodrigues, Bernhard O. Palsson & Eugene I. Shakhnovich. (2023) Empowering drug off-target discovery with metabolic and structural analysis. Nature Communications 14:1.
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K. Poonkuzhali, R. Seenivasagan, J. Prabhakaran & A. Karthika. (2023) Synthesis and Characterization of Chemical engineered PLGA nanosphere: Triggering Mechanism of Catechol-O-methyltransferase Inhibition on in vivo neurodegeneration. Bioorganic Chemistry, pages 106673.
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A. Yu. Pernatii, G. P. Volynets, M. V. Protopopov, A. O. Prykhod’koV. M. Sapelkin, L. V. Pletnova, V. I. MatiushokV. G. Bdzhola & S. M. Yarmoluk. (2019) Identification and characterization of potential membrane-bound molecular drug targets of methicillin-resistant Staphylococcus aureus using in silico approaches. Biopolymers and Cell 35:6, pages 448-466.
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Parthiban Marimuthu & Kalaimathy Singaravelu. (2018) Prediction of Hot Spots at Myeloid Cell Leukemia-1–Inhibitor Interface Using Energy Estimation and Alanine Scanning Mutagenesis. Biochemistry 57:7, pages 1249-1261.
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