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Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
Natural Sciences and Mathematics | Faculty Scholarship
  • Michael J Palmer, Medicines for Malaria Venture
  • Xiaoyi Deng, University of Texas Southwestern Medical Center at Dallas
  • Shawn Watts, Schrodinger, Inc.
  • Goran Krilov, Schrodinger, Inc.
  • Aleksey Gerasyuto, Schrodinger, Inc.
  • Sreekanth Kokkonda, University of Washington - Seattle Campus
  • Farah El Mazouni, University of Texas Southwestern Medical Center at Dallas
  • John White, University of Washington - Seattle Campus
  • Karen L White, Monash University
  • Josefine Striepen, Columbia University Irving Medical Center
  • Jade Bath, Columbia University Irving Medical Center
  • Kyra A Schindler, Columbia University Irving Medical Center
  • Tomas Yeo, Columbia University Irving Medical Center
  • David M Shackleford, Monash University
  • Sachel Mok, Columbia University Irving Medical Center
  • Ioanna Deni, Columbia University Irving Medical Center
  • Aloysus Lawong, University of Texas Southwestern Medical Center at Dallas
  • Ann Huang, University of Texas Southwestern Medical Center at Dallas
  • Gong Chen, Monash University
  • Wen Wang, Monash University
  • Jaya Jayaseelan, Monash University
  • Kasiram Katneni, Monash University
  • Rahul Patil, Monash University
  • Jessica Saunders, Monash University
  • Shatrughan P Shahi, Syngene International Ltd
  • Rajesh Chittimalla, Syngene International Ltd
  • Iñigo Angulo-Barturen, TAD
  • María Belén Jiménez-Díaz, TAD
  • Sergio Wittlin, Swiss Tropical and Public Health Institute
  • Patrick K Tumwebaze, Infectious Diseases Research Collaboration
  • Philip J Rosenthal, University of California, San Francisco
  • Roland A. Cooper, Dominican University of California
  • Anna Caroline Campos Aguiar, University of Sao Paulo, Brazil
  • Rafael V C Guido, University of Sao Paulo, Brazil
  • Dhelio B Pereira, Tropical Medicine Research Center of Rondonia
  • Nimisha Mittal, University of California San Diego
  • Elizabeth A Winzeler, University of California San Diego, La Jolla
  • Diana R Tomchick, University of Texas Southwestern Medical Center at Dallas
  • Benoît Laleu, Medicines for Malaria Venture
  • Jeremy N Burrows, Medicines for Malaria Venture
  • Pradipsinh K Rathod, University of Washington - Seattle Campus
  • David A. Fidock, Columbia University Irving Medical Center
  • Susan A Charman, Columbia University Irving Medical Center
  • Margaret A Phillips, University of Texas Southwestern Medical Center at Dallas
Department
Natural Sciences and Mathematics
Document Type
Article
Source
Journal of Medicinal Chemistry
Publication Date
5-13-2021
Abstract

Dihydroorotate dehydrogenase (DHODH) has been clinically validated as a target for the development of new antimalarials. Experience with clinical candidate triazolopyrimidine DSM265 (1) suggested that DHODH inhibitors have great potential for use in prophylaxis, which represents an unmet need in the malaria drug discovery portfolio for endemic countries, particularly in areas of high transmission in Africa. We describe a structure-based computationally driven lead optimization program of a pyrrole-based series of DHODH inhibitors, leading to the discovery of two candidates for potential advancement to preclinical development. These compounds have improved physicochemical properties over prior series frontrunners and they show no time-dependent CYP inhibition, characteristic of earlier compounds. Frontrunners have potent antimalarial activity in vitro against blood and liver schizont stages and show good efficacy in Plasmodium falciparum SCID mouse models. They are equally active against P. falciparum and Plasmodium vivax field isolates and are selective for Plasmodium DHODHs versus mammalian enzymes.

PubMed ID
33876936
Citation Information
Michael J Palmer, Xiaoyi Deng, Shawn Watts, Goran Krilov, et al.. "Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series." Vol. 64 Iss. 9 (2021) p. 6085 - 6136 ISSN: 1520-4804
Available at: http://works.bepress.com/roland_cooper/80/