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Journal of Biomolecular Structure and Dynamics Volume 28, 2011 - Issue 6
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Original Articles

Molecular Modeling of Mycobacterium Tuberculosis dUTpase: Docking and Catalytic Mechanism Studies

Teodorico C. Ramalho Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
,
Melissa S. Caetano Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
,
Daniela Josa Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
,
Gustavo P. Luz Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
,
Elisangela A. Freitas Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
&
Elaine F. F. da Cunha Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil
Pages 907-917 | Received 12 Oct 2010, Published online: 21 May 2012

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Alexandre A. de Castro, Flávia Villela Soares, Ander Francisco Pereira, Telles Cardoso Silva, Daniela Rodrigues Silva, Daiana Teixeira Mancini, Melissa Soares Caetano, Elaine F. F. da Cunha & Teodorico C. Ramalho. (2019) Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations. Journal of Biomolecular Structure and Dynamics 37:8, pages 2154-2164.
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Babban Jee, Sanjay Kumar, Renu Yadav, Yogesh Singh, Anuj Kumar & Naveen Sharma. (2018) Ursolic acid and carvacrol may be potential inhibitors of dormancy protein small heat shock protein16.3 of Mycobacterium tuberculosis. Journal of Biomolecular Structure and Dynamics 36:13, pages 3434-3443.
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Zeynab Fakhar, Suhashni Naiker, Claudio N. Alves, Thavendran Govender, Glenn E.M. Maguire, Jeronimo Lameira, Gyanu Lamichhane, Hendrik G. Kruger & Bahareh Honarparvar. (2016) A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis. Journal of Biomolecular Structure and Dynamics 34:11, pages 2399-2417.
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Vasavi Malkhed, Kiran Kumar Mustyala, Sarita Rajender Potlapally & Uma Vuruputuri. (2014) Identification of novel leads applying in silico studies for Mycobacterium multidrug resistant (MMR) protein. Journal of Biomolecular Structure and Dynamics 32:12, pages 1889-1906.
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Marcus V.J. Rocha, Teodorico C. Ramalho, Melissa S. Caetano & Elaine F.F. da Cunha. (2013) Construction and assessment of reaction models between F1F0-synthase and organotin compounds: molecular docking and quantum calculations. Journal of Biomolecular Structure and Dynamics 31:10, pages 1175-1181.
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Sanchita, Rashi Chauhan, Garima Soni, Babu Sudhamalla & Ashok Sharma. (2013) Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism of Fusarium solani . Journal of Biomolecular Structure and Dynamics 31:8, pages 874-887.
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Riddhi Majumder, Sujata Roy & Ashoke Ranjan Thakur. (2012) Analysis of Delta–Notch interaction by molecular modeling and molecular dynamic simulation studies. Journal of Biomolecular Structure and Dynamics 30:1, pages 13-29.
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Carlos Henrique Tomich de Paula da Silva, Lílian Sibelle Campos Bernardes, Vinícius Barreto da Silva, Carlos Leomar Zani & Ivone Carvalho. (2012) Novel aryl β-aminocarbonyl derivatives as inhibitors of Trypanosoma cruzi trypanothione reductase: binding mode revised by docking and GRIND2-based 3D-QSAR procedures. Journal of Biomolecular Structure and Dynamics 29:6, pages 1206-1220.
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Articles from other publishers (14)

Nabeel Backer, Adarsh Kumar, Ankit Kumar Singh, Harshwardhan Singh, Balasubramanian Narasimhan & Pradeep Kumar. (2023) Medicinal chemistry aspects of uracil containing dUTPase inhibitors targeting colorectal cancer. Drug Discovery Today, pages 103853.
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M. A. Samotrueva, N. M. Gabitova, G. N. Genatullina, A. A. Starikova, O. A. Bashkina, A. G. Tyrkov, A. A. Ozerov & I. N. Tyurenkov. (2022) Assessment of Antimycobacterial Activity of Newly Synthesized Pyrimidine Derivatives Against Mycobacterium tuberculosis. Antibiotics and Chemotherapy 67:3-4, pages 4-15.
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Wilson Luna Machado Alencar, Tiago da Silva Arouche, Abel Ferreira Gomes Neto, Teodorico de Castro Ramalho, Raul Nunes de Carvalho Júnior & Antonio Maia de Jesus Chaves Neto. (2022) Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics. Scientific Reports 12:1.
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Murtala A. Ejalonibu, Segun A. Ogundare, Ahmed A. Elrashedy, Morufat A. Ejalonibu, Monsurat M. Lawal, Ndumiso N. Mhlongo & Hezekiel M. Kumalo. (2021) Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach. International Journal of Molecular Sciences 22:24, pages 13259.
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Wanling Liang & Xin Luo. (2020) Theoretical Studies of MoS 2 and Phosphorene Drug Delivery for Antituberculosis Drugs . The Journal of Physical Chemistry C 124:15, pages 8279-8287.
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Stephani Joy Y. Macalino, Junie B. Billones, Voltaire G. Organo & Maria Constancia O. Carrillo. (2020) In Silico Strategies in Tuberculosis Drug Discovery. Molecules 25:3, pages 665.
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Changyao Li, Yan Chai, Hao Song, Changjiang Weng, Jianxun Qi, Yeping Sun & George F. Gao. (2019) Crystal Structure of African Swine Fever Virus dUTPase Reveals a Potential Drug Target. mBio 10:5.
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Alina Minias, Anna Brzostek & Jarosław Dziadek. (2019) Targeting DNA Repair Systems in Antitubercular Drug Development. Current Medicinal Chemistry 26:8, pages 1494-1505.
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Kinga Nyíri & Beáta G. Vértessy. (2017) Perturbation of genome integrity to fight pathogenic microorganisms. Biochimica et Biophysica Acta (BBA) - General Subjects 1861:1, pages 3593-3612.
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Jaqueline Sartorelli, Alexandre A. de Castro, Teodorico C. Ramalho, Juliana O. S. Giacoppo, Daiana T. Mancini, Melissa S. Caetano & Elaine F. F. da Cunha. (2016) Asymmetric biocatalysis of the nerve agent VX by human serum paraoxonase 1: molecular docking and reaction mechanism calculations. Medicinal Chemistry Research 25:11, pages 2521-2533.
Crossref
Georgi Stavrakov, Violeta Valcheva, Yulian Voynikov, Irena Philipova, Mariyana Atanasova, Spiro Konstantinov, Plamen Peikov & Irini Doytchinova. (2016) Design, Synthesis, and Antimycobacterial Activity of Novel Theophylline-7-Acetic Acid Derivatives With Amino Acid Moieties. Chemical Biology & Drug Design 87:3, pages 335-341.
Crossref
Keller G. Guimarães, Rossimiriam P. de Freitas, Ana L.T.G. Ruiz, Giovanna F. Fiorito, João E. de Carvalho, Elaine F.F. da Cunha, Teodorico C. Ramalho & Rosemeire B. Alves. (2016) Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives. European Journal of Medicinal Chemistry 111, pages 103-113.
Crossref
Georgi Stavrakov, Violeta Valcheva, Irena Philipova & Irini Doytchinova. (2014) Design of novel camphane-based derivatives with antimycobacterial activity. Journal of Molecular Graphics and Modelling 51, pages 7-12.
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Daiana T. Mancini, Eugenio F. Souza, Melissa S. Caetano & Teodorico C. Ramalho. (2014) 99 Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex . Magnetic Resonance in Chemistry 52:4, pages 129-137.
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