ArticleJournal of medicinal chemistry2025
Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.
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Article in Journal of medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8citing papers in PubMed
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Who cites it
8 citing papers in PubMed.
- Malaria Prevention: Progress to Date.Drugs · 2026Review
- Virtual screening and molecular dynamics analysis of Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) inhibitors targeting pyrimidine biosynthesis pathway.Folia microbiologica · 2026Article
- Disrupting Notch signalling by a small molecule inhibiting dihydroorotate dehydrogenase activity.Scientific reports · 2026Article
- Targeting p53-MDM2 pathway with novel triazole-oxazole hybrids: a fragment-based drug discovery approach for next-generation cancer therapies.Molecular diversity · 2026Article
- RL-MSVP: Reinforcement Learning and Multi-scale Validation Pipeline Investigating Azole-Fused Pyrimidines as PotentialACS omega · 2025Article
- Optimization of Species-Selective Reversible Proteasome Inhibitors for the Treatment of Malaria.Journal of medicinal chemistry · 2025Article
- Targeting Mitochondrial Function inInternational journal of molecular sciences · 2025Review
- The Diagnostic Performance of a Sysmex XN-31 Automated Malaria Analyzer vs. Expert Microscopy.International journal of laboratory hematology · 2025Article
Corrections and comments
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Authors and funding
44 authors.
Zhe NieSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.ORCID 0009-0009-5125-8929
Roger BonnertMMV Medicines for Malaria Venture, ICC, Route de Pré-Bois 20, 1215 Geneva, Switzerland.
Jet TsienDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.ORCID 0000-0002-2052-8051
Xiaoyi DengDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Christopher HiggsSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.
Farah El MazouniDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Xiaoyu ZhangDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Renzhe LiDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Nhi HoDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Victoria FeherSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.
Janet PaulsenSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.
David M ShacklefordCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Kasiram KatneniCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Gong ChenCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Alice C F NgCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Mitchell McInerneyCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.ORCID 0009-0001-1411-3650
Wen WangCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Jessica SaundersCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Daniel CollinsCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Dandan YanCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Peng LiCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Michael CampbellCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Rahul PatilCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.
Atanu GhoshalTCGLS, Block BN, Plot 7, Salt Lake Electronics Complex, Sector V, Kolkata 700091, West Bengal, India.
Pallab MondalTCGLS, Block BN, Plot 7, Salt Lake Electronics Complex, Sector V, Kolkata 700091, West Bengal, India.
Abhijit KunduTCGLS, Block BN, Plot 7, Salt Lake Electronics Complex, Sector V, Kolkata 700091, West Bengal, India.
Rajesh ChittimallaSyngene Scientific Solutions Limited, KSP 9000 Campus, Plot No. 7, Neovantage, Synergy Square 2, Kolthur Village, Shameerpet Mandal, Medchal Malkajgiri District, Hyderabad 500 078, Telangana, India.
Muralikumar MahadevaSyngene Scientific Solutions Limited, KSP 9000 Campus, Plot No. 7, Neovantage, Synergy Square 2, Kolthur Village, Shameerpet Mandal, Medchal Malkajgiri District, Hyderabad 500 078, Telangana, India.
Sreekanth KokkondaDepartment of Chemistry, University of Washington, Seattle, Washington 98195, United States.
John WhiteDepartment of Chemistry, University of Washington, Seattle, Washington 98195, United States.
Rishi DasTCGLS, Block BN, Plot 7, Salt Lake Electronics Complex, Sector V, Kolkata 700091, West Bengal, India.
Partha MukherjeeTCGLS, Block BN, Plot 7, Salt Lake Electronics Complex, Sector V, Kolkata 700091, West Bengal, India.
Iñigo Angulo-BarturenThe Art of Discovery, Biscay Science and Technology Park, Astondo Bidea, BIC Bizkaia Bd 612, Derio, 48160 Bizkaia, Basque Country, Spain.
María Belén Jiménez-DíazThe Art of Discovery, Biscay Science and Technology Park, Astondo Bidea, BIC Bizkaia Bd 612, Derio, 48160 Bizkaia, Basque Country, Spain.
Robert MalmstromSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.
Morgan LawrenzSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.ORCID 0000-0002-4798-6423
Agustina Rodriguez-GranilloSchrödinger Inc., 1540 Broadway, New York, New York 10036, United States.
Pradipsinh K RathodDepartment of Chemistry, University of Washington, Seattle, Washington 98195, United States.
Diana R TomchickDepartment of Biophysics, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.
Michael J PalmerMMV Medicines for Malaria Venture, ICC, Route de Pré-Bois 20, 1215 Geneva, Switzerland.
Benoît LaleuMMV Medicines for Malaria Venture, ICC, Route de Pré-Bois 20, 1215 Geneva, Switzerland.ORCID 0000-0002-7530-2113
Tian QinDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.ORCID 0000-0001-7225-3224
Susan A CharmanCentre for Drug Candidate Optimisation, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, VIC 3052, Australia.ORCID 0000-0003-1753-8213
Margaret A PhillipsDepartment of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas 75390, United States.ORCID 0000-0001-5250-5578
Funding
A Synchrotron Radiation Structural Biology ResourcesP30GM133894 · NIGMS · STANFORD UNIVERSITY · PI Aina E. Cohen, KEITH O HODGSON · 2020 to 2026
$43.3MLead Optimization of DHODH Inhibitors for MalariaR01AI103947 · NIAID · UT SOUTHWESTERN MEDICAL CENTER · PI Margaret A. Phillips · 2013 to 2026
$9.7MDevelopment of Sulfur-Based Reactions with Translational ApplicationsR01GM141088 · NIGMS · UT SOUTHWESTERN MEDICAL CENTER · PI Tian Qin · 2021 to 2026
$2.1MAn acoustic droplet ejection liquid dipenser for our UTSW HTS CoreS10OD026758 · OD · UT SOUTHWESTERN MEDICAL CENTER · PI POSNER, BRUCE ARTHUR · 2019 to 2019
$337kGates Foundation INV-035132NIAID NIH HHS R01 AI103947NIGMS NIH HHS P30 GM133894NIGMS NIH HHS R01 GM141088NIH HHS S10 OD026758
Abstract
Malaria remains a serious global health challenge, yet treatment and control programs are threatened by drug resistance. Dihydroorotate dehydrogenase (DHODH) was clinically validated as a target for treatment and prevention of malaria through human studies with DSM265, but currently no drugs against this target are in clinical use. We used structure-based computational tools including free energy perturbation (FEP+) to discover highly ligand efficient, potent, and selective pyrazole-based
Indexed as
AntimalarialsDihydroorotate DehydrogenaseEnzyme InhibitorsPlasmodium falciparumAnimalsDrug DiscoveryHumansMalariaMalaria, FalciparumMiceMice, SCIDMolecular StructureOxidoreductases Acting on CH-CH Group DonorsPyrazolesStructure-Activity RelationshipAntimalarialsDihydroorotate DehydrogenaseEnzyme InhibitorsOxidoreductases Acting on CH-CH Group DonorsPyrazoles
Identifiers
What Socratic holds
Textmetadata
LicenceCC BY-NC-ND
Read underepoch 390
Registered trials
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.