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Journal of Enzyme Inhibition and Medicinal Chemistry Volume 24, 2009 - Issue 2
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Research Article

Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies

Phornphimon Maitarad
,
Patchreenart Saparpakorn
,
Supa HannongbuaCorrespondence[email protected]
,
Sumalee KamchonwongpaisanNational Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Pathumthani, 12120, Thailand
,
Bongkoch TarnchompooNational Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Pathumthani, 12120, Thailand
&
Yongyuth YuthavongNational Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Pathumthani, 12120, Thailand
Pages 471-479 | Received 26 Oct 2007, Accepted 25 Feb 2008, Published online: 20 Oct 2008

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Sasipha Seetin, Patchreenart Saparpakorn, Jarunee Vanichtanankul, Danoo Vitsupakorn, Yongyuth Yuthavong, Sumalee Kamchonwongpaisan & Supa Hannongbua. (2023) Key interactions of pyrimethamine derivatives specific to wild-type and mutant P. falciparum dihydrofolate reductase based on 3D-QSAR, MD simulations and quantum chemical calculations. Journal of Biomolecular Structure and Dynamics 41:12, pages 5728-5743.
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Walaa Ibraheem, Alaa A. Makki & Abdulrahim Altoam Alzain. (2023) Phthalide derivatives as dihydrofolate reductase inhibitors for malaria: molecular docking and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics 41:11, pages 5127-5137.
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Sheenu Abbat, Vaibhav Jain & Prasad V. Bharatam. (2015) Origins of the specificity of inhibitor P218 toward wild-type and mutant PfDHFR: a molecular dynamics analysis. Journal of Biomolecular Structure and Dynamics 33:9, pages 1913-1928.
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Articles from other publishers (7)

Sumalee Kamchonwongpaisan, Netnapa Charoensetakul, Choladda Srisuwannaket, Supannee Taweechai, Roonglawan Rattanajak, Jarunee Vanichtanankul, Danoo Vitsupakorn, Uthai Arwon, Chawanee Thongpanchang, Bongkoch Tarnchompoo, Tirayut Vilaivan & Yongyuth Yuthavong. (2020) Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. European Journal of Medicinal Chemistry 195, pages 112263.
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Sheenu Abbat, Chaitanya K. Jaladanki & Prasad V. Bharatam. (2019) Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis. Journal of Molecular Graphics and Modelling 87, pages 76-88.
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Cholwich Nattee, Nirattaya Khamsemanan, Luckhana Lawtrakul, Pisanu Toochinda & Supa Hannongbua. (2017) A novel prediction approach for antimalarial activities of Trimethoprim, Pyrimethamine, and Cycloguanil analogues using extremely randomized trees. Journal of Molecular Graphics and Modelling 71, pages 13-27.
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Margaret A. Phillips. 2011. Neglected Diseases and Drug Discovery. Neglected Diseases and Drug Discovery 65 87 .
Legesse Adane & Prasad V. Bharatam. (2010) Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme. Journal of Molecular Modeling 17:4, pages 657-667.
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Legesse Adane, Dhilon. S. Patel & Prasad V. Bharatam. (2010) Shape- and Chemical Feature-Based 3D-Pharmacophore Model Generation and Virtual Screening: Identification of Potential Leads for P. falciparum DHFR Enzyme Inhibition . Chemical Biology & Drug Design 75:1, pages 115-126.
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Legesse Adane & Prasad V. Bharatam. (2009) 3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V+S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme. Journal of Molecular Graphics and Modelling 28:4, pages 357-367.
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