Anti-trypanosomatid structure-based drug design – lessons learned from targeting the folate pathway

Metallic Nanoparticles: A New Frontier in the Fight Against Leishmaniasis

(2022) Rhanoica Oliveira Guerra et al.   CURRENT MEDICINAL CHEMISTRY

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

(2022) Ina Pöhner et al.   JOURNAL OF MEDICINAL CHEMISTRY

SANCDB: an update on South African natural compounds and their readily available analogs

(2021) Bakary N’tji Diallo et al.   Journal of Cheminformatics

Thermal shift assays of marine-derived fungal metabolites from Aspergillus fischeri MMERU 23 against Leishmania major pteridine reductase 1 and molecular dynamics studies

(2021) Harol R. Arias Cardona et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Identification of Kaurane-Type Diterpenes as Inhibitors of Leishmania Pteridine Reductase I

(2021) Chonny Herrera-Acevedo et al.   MOLECULES

An Overview on Target-Based Drug Design against Kinetoplastid Protozoan Infections: Human African Trypanosomiasis, Chagas Disease and Leishmaniases

(2021) Violeta Kourbeli et al.   MOLECULES

Highly accurate protein structure prediction with AlphaFold

(2021) John Jumper et al.   NATURE

What does AlphaFold mean for drug discovery?

(2021) Asher Mullard   NATURE REVIEWS DRUG DISCOVERY

Accurate prediction of protein structures and interactions using a three-track neural network

(2021) Minkyung Baek et al.   SCIENCE

Nano-Medicines a Hope for Chagas Disease!

(2021) Satabdi Datta Choudhury   Frontiers in Molecular Biosciences

Recent Developments in Free Energy Calculations for Drug Discovery

(2021) Edward King et al.   Frontiers in Molecular Biosciences

Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase

(2021) Giusy Tassone et al.   Pharmaceuticals

Could AlphaFold revolutionize chemical therapeutics?

(2021) Alexander B. Tong et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

A resource for improved predictions of Trypanosoma and Leishmania protein three-dimensional structure

(2021) Richard John Wheeler   PLoS One

OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells

(2021) Zechen Wang et al.   Frontiers in Chemistry

Identification of a 2,4-diaminopyrimidine scaffold targeting Trypanosoma brucei pteridine reductase 1 from the LIBRA compound library screening campaign

(2020) Pasquale Linciano et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Computational approaches for drug discovery against trypanosomatid-caused diseases

(2020) Claudio A. Pereira et al.   PARASITOLOGY

High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor

(2020) Giacomo Landi et al.   Acta Crystallographica Section D-Structural Biology

Nanotechnological interventions for treatment of trypanosomiasis in humans and animals

(2020) Kedar Prayag et al.   Drug Delivery and Translational Research

Chagas Disease: Epidemiology and Barriers to Treatment

(2020) Roger M. Mills   AMERICAN JOURNAL OF MEDICINE

Design, synthesis, and in vitro biological evaluation of novel thiazolopyrimidine derivatives as antileishmanial compounds

(2020) Huseyin Istanbullu et al.   ARCHIV DER PHARMAZIE

Computational Drug Repositioning for Chagas Disease Using Protein-Ligand Interaction Profiling

(2020) Alfredo Juárez-Saldivar et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Recent progress in molecular simulation methods for drug binding kinetics

(2020) Ariane Nunes-Alves et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Selection of antileishmanial sesquiterpene lactones from SistematX database using a combined ligand-/structure-based virtual screening approach

(2020) Chonny Herrera-Acevedo et al.   MOLECULAR DIVERSITY

Exploring the ability of dihydropyrimidine-5-carboxamide and 5-benzyl-2,4-diaminopyrimidine-based analogues for the selective inhibition of L. major dihydrofolate reductase

(2020) Maria Bibi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Fexinidazole: First Global Approval

(2019) Emma D. Deeks   DRUGS

Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays

(2019) Magambo Kimuda et al.   MOLECULES

Allostery in Its Many Disguises: From Theory to Applications

(2019) Shoshana J. Wodak et al.   STRUCTURE

DHFR Inhibitors: Reading the Past for Discovering Novel Anticancer Agents

(2019) Maria Raimondi et al.   MOLECULES

Enhancement of benzothiazoles as Pteridine Reductase-1 (PTR1) inhibitors for the treatment of Trypanosomatidic infections.

(2019) Pasquale Linciano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accelerating Drug Discovery Efforts for Trypanosomatidic Infections Using an Integrated Transnational Academic Drug Discovery Platform

(2019) Carolina B. Moraes et al.   SLAS Discovery

Structural Insights into the Development of Cycloguanil Derivatives as Trypanosoma brucei Pteridine-Reductase-1 Inhibitors

(2019) Giacomo Landi et al.   ACS Infectious Diseases

An Overview of Drug Resistance in Protozoal Diseases

(2019) Capela et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Structure based designing of benzimidazole/benzoxazole derivatives as anti-leishmanial agents

(2019) S. Kapil et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Drug targets for resistant malaria: Historic to future perspectives

(2018) Sahil Kumar et al.   BIOMEDICINE & PHARMACOTHERAPY

Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands

(2018) Hans Matter et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Natural Products: Key Prototypes to Drug Discovery Against Neglected Diseases Caused by Trypanosomatids

(2018) Marina Themoteo Varela et al.   CURRENT MEDICINAL CHEMISTRY

Modern Approaches for the Discovery of Anti-Infectious Drugs for the Treatment of Neglected Diseases

(2018) Carolina L. Bellera et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Ionic Liquid-Assisted Extraction and Isolation of Cynaropicrin and Cnicin from Artichoke and Blessed thistle

(2018) Hitomi Mizuno et al.   ChemistrySelect

Structure-Based Drug Design Strategies and Challenges

(2018) Xin Wang et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Binding Affinity via Docking: Fact and Fiction

(2018) Tatu Pantsar et al.   MOLECULES

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus

(2017) Michele Tonelli et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition

(2017) Wiktoria Jedwabny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery

(2017) Francesca Spyrakis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity

(2017) Flavio Di Pisa et al.   MOLECULES

In Silico Identification and In Vitro Evaluation of Natural Inhibitors of Leishmania major Pteridine Reductase I

(2017) Fabian Herrmann et al.   MOLECULES

Sleeping sickness can now be cured with pills

(2017) Amy Maxmen   NATURE

Anti-trypanosomatid drug discovery: an ongoing challenge and a continuing need

(2017) Mark C. Field et al.   NATURE REVIEWS MICROBIOLOGY

TRAPP webserver: predicting protein binding site flexibility and detecting transient binding pockets

(2017) Antonia Stank et al.   NUCLEIC ACIDS RESEARCH

Profiling of Flavonol Derivatives for the Development of Antitrypanosomatidic Drugs

(2016) Chiara Borsari et al.   JOURNAL OF MEDICINAL CHEMISTRY

Escaping Deleterious Immune Response in Their Hosts: Lessons from Trypanosomatids

(2016) Anne Geiger et al.   Frontiers in Immunology

ChEMBL web services: streamlining access to drug discovery data and utilities

(2015) Mark Davies et al.   NUCLEIC ACIDS RESEARCH

Challenges facing the elimination of sleeping sickness in west and central Africa: sustainable control of animal trypanosomiasis as an indispensable approach to achieve the goal

(2015) Gustave Simo et al.   Parasites & Vectors

SANCDB: a South African natural compound database

(2015) Rowan Hatherley et al.   Journal of Cheminformatics

Stakeholder Narratives on Trypanosomiasis, Their Effect on Policy and the Scope for One Health

(2015) Catherine Grant et al.   PLoS Neglected Tropical Diseases

Folate metabolic pathways inLeishmania

(2015) Tim J. Vickers et al.   Essays in Biochemistry

Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning

(2015) Marcel Kaiser et al.   PLoS One

Targeting Bacterial Central Metabolism for Drug Development

(2014) Paul Murima et al.   CHEMISTRY & BIOLOGY

Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1

(2014) Abedawn I. Khalaf et al.   JOURNAL OF MEDICINAL CHEMISTRY

Challenges towards the elimination of Human African Trypanosomiasis in the sleeping sickness focus of Campo in southern Cameroon

(2014) Gustave Simo et al.   Parasites & Vectors

Escape mechanisms of African trypanosomes: why trypanosomosis is keeping us awake

(2014) JENNIFER CNOPS et al.   PARASITOLOGY

Epidemiology of human African trypanosomiasis

(2014) Pere Simarro et al.   Clinical Epidemiology

Drug resistance in African trypanosomiasis: the melarsoprol and pentamidine story

(2013) Nicola Baker et al.   TRENDS IN PARASITOLOGY

Mosaic VSGs and the Scale of Trypanosoma brucei Antigenic Variation

(2013) James P. J. Hall et al.   PLoS Pathogens

Nifurtimox-Eflornithine Combination Therapy for Second-Stage Gambiense Human African Trypanosomiasis: Médecins Sans Frontières Experience in the Democratic Republic of the Congo

(2012) Emilie Alirol et al.   CLINICAL INFECTIOUS DISEASES

Biochemical effects of riluzole on Leishmania parasites

(2012) Davide Guerrieri et al.   EXPERIMENTAL PARASITOLOGY

Miltefosine: a review of its pharmacology and therapeutic efficacy in the treatment of leishmaniasis

(2012) T. P. C. Dorlo et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Structure-Based Selectivity Optimization of Piperidine–Pteridine Derivatives as Potent Leishmania Pteridine Reductase Inhibitors

(2012) Paola Corona et al.   JOURNAL OF MEDICINAL CHEMISTRY

Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology

(2012) Rainer Wilcken et al.   JOURNAL OF MEDICINAL CHEMISTRY

Trypanosomal Dihydrofolate Reductase Reveals Natural Antifolate Resistance

(2011) Jarunee Vanichtanankul et al.   ACS Chemical Biology

Dissecting the Metabolic Roles of Pteridine Reductase 1 inTrypanosoma bruceiandLeishmania major

(2011) Han B. Ong et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

High-resolution structures ofTrypanosoma bruceipteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target

(2010) Alice Dawson et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Synthesis and characterization of potent inhibitors of Trypanosoma cruzi dihydrofolate reductase

(2010) Norbert Schormann et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Design, Synthesis and Biological Evaluation of Novel Inhibitors ofTrypanosoma bruceiPteridine Reductase 1

(2010) Daniel Spinks et al.   ChemMedChem

Virtual Screening Identification of Nonfolate Compounds, Including a CNS Drug, as Antiparasitic Agents Inhibiting Pteridine Reductase

(2010) Stefania Ferrari et al.   JOURNAL OF MEDICINAL CHEMISTRY

Trypanosoma brucei pteridine reductase 1 is essential for survival in vitro and for virulence in mice

(2010) Natasha Sienkiewicz et al.   MOLECULAR MICROBIOLOGY

Structures of dihydrofolate reductase-thymidylate synthase ofTrypanosoma cruziin the folate-free state and in complex with two antifolate drugs, trimetrexate and methotrexate

(2009) Olga Senkovich et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening

(2009) Chidochangu P. Mpamhanga et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Design of Pteridine Reductase Inhibitors Targeting African Sleeping Sickness and the Leishmaniases

(2009) Lindsay B. Tulloch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Probing the Flexibility of Large Conformational Changes in Protein Structures through Local Perturbations

(2009) Bosco K. Ho et al.   PLoS Computational Biology

Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development

(2008) A. Cavazzuti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function

(2008) N. Schormann et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS