Key interactions of pyrimethamine derivatives specific to wild-type and mutant <i>P. falciparum</i> dihydrofolate reductase based on 3D-QSAR, MD simulations and quantum chemical calculations-Reference-Cited by-同舟云学术

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

Published:2022-07-09 Issue: Volume: Page:1-16
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Seetin Sasipha¹²,Saparpakorn Patchreenart¹²,Vanichtanankul Jarunee³,Vitsupakorn Danoo³,Yuthavong Yongyuth³,Kamchonwongpaisan Sumalee³^ORCID,Hannongbua Supa¹²^ORCID

Affiliation:

1. Department of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok, Thailand

2. Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, Kasetsart University, Chatuchak, Bangkok, Thailand

3. National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, Klong Luang, PathumThani, Thailand

Funder

NSTDA’s Research Chair

Kasetsart University Research and Development Institute, KURDI

Royal Golden Jubilee

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2022.2096114

Reference57 articles.

1. Origins of the specificity of inhibitor P218 toward wild-type and mutantPfDHFR: a molecular dynamics analysis

2. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

3. 3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V+S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme

4. Combined 3D-QSAR and molecular docking study on 7,8-dialkyl-1,3-diaminopyrrolo-[3,2-f] Quinazoline series compounds to understand the binding mechanism of DHFR inhibitors