Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum : pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations

Multi-target molecular dynamic simulations reveal glutathione-S-transferase as the most favorable drug target of knipholone in Plasmodium falciparum

(2023) Malita Sarma et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure-based computational screening of 470 natural quercetin derivatives for identification of SARS-CoV-2 Mpro inhibitor

(2023) Abd. Kakhar Umar et al.   PeerJ

Computational Investigations for Identification of Bioactive Molecules from Baccaurea ramiflora and Bergenia ciliata as Inhibitors of SARS-CoV-2 Mpro

(2022) James H. Zothantluanga et al.   POLYCYCLIC AROMATIC COMPOUNDS

Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies

(2022) Mithun Rudrapal et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

Identification of bioactive molecules from Triphala (Ayurvedic herbal formulation) as potential inhibitors of SARS-CoV-2 main protease (Mpro) through computational investigations

(2022) Mithun Rudrapal et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Screening Marine Natural Products for New Drug Leads against Trypanosomatids and Malaria

(2020) María Álvarez-Bardón et al.   Marine Drugs

High-throughput virtual screening approach involving pharmacophore mapping, ADME filtering, molecular docking and MM-GBSA to identify new dual target inhibitors of PfDHODH and PfCytbc1 complex to combat drug resistant malaria

(2020) Ravi Rawat et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

What causes severe malaria and its complications in children? Lessons learned over the past 15 years

(2019) Andrea L. Conroy et al.   BMC Medicine

Computational and experimental elucidation of Plasmodium falciparum phosphoethanolamine methyltransferase inhibitors: Pivotal drug target

(2019) Jagbir Singh et al.   PLoS One

In vitro selection predicts malaria parasite resistance to dihydroorotate dehydrogenase inhibitors in a mouse infection model

(2019) Rebecca E. K. Mandt et al.   Science Translational Medicine

Vector Control and Insecticidal Resistance in the African Malaria Mosquito Anopheles gambiae

(2018) Monika Schmidt et al.   CHEMICAL RESEARCH IN TOXICOLOGY

The polypharmacology of natural products

(2018) Tu T Ho et al.   Future Medicinal Chemistry

Plasmodium falciparum dihydroorotate dehydrogenase: a drug target against malaria

(2018) Lucas VB Hoelz et al.   Future Medicinal Chemistry

Suitability of MMGBSA for the selection of correct ligand binding modes from docking results

(2018) Mira Ahinko et al.   Chemical Biology & Drug Design

Evaluation of 7-arylaminopyrazolo[1,5- a ]pyrimidines as anti- Plasmodium falciparum , antimalarial, and Pf- dihydroorotate dehydrogenase inhibitors

(2017) Luís Felipe S.P. Azeredo et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Dihydroorotate dehydrogenase: A drug target for the development of antimalarials

(2017) Anju Singh et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The Traditional Medicine and Modern Medicine from Natural Products

(2016) Haidan Yuan et al.   MOLECULES

Exploring 2D and 3D QSARs of benzimidazole derivatives as transient receptor potential melastatin 8 (TRPM8) antagonists using MLR and kNN-MFA methodology

(2016) Kamlendra Singh Bhadoriya et al.   Journal of Saudi Chemical Society

A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria

(2015) Margaret A. Phillips et al.   Science Translational Medicine

In VitroResistance Selections forPlasmodium falciparumDihydroorotate Dehydrogenase Inhibitors Give Mutants with Multiple Point Mutations in the Drug-binding Site and Altered Growth

(2014) Leila S. Ross et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Assessment of dual inhibition property of newly discovered inhibitors against PCAF and GCN5 throughin silicoscreening, molecular dynamics simulation and DFT approach

(2014) Venkatesan Suryanarayanan et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Crystal structure of phosphoethanolamine methyltransferase from Plasmodium falciparum in complex with amodiaquine

(2012) Soon Goo Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Factors Influencing the Specificity of Inhibitor Binding to the Human and Malaria Parasite Dihydroorotate Dehydrogenases

(2012) Paul T. P. Bedingfield et al.   JOURNAL OF MEDICINAL CHEMISTRY

In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase

(2012) Abdul Wadood et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

(2012) Sichao Wang et al.   MOLECULAR PHARMACEUTICS

Structure and Reaction Mechanism of Phosphoethanolamine Methyltransferase from the Malaria ParasitePlasmodium falciparum

(2011) Soon Goo Lee et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Identification of Gene EncodingPlasmodium knowlesiPhosphatidylserine Decarboxylase by Genetic Complementation in Yeast and Characterization ofin VitroMaturation of Encoded Enzyme

(2011) Jae-Yeon Choi et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

A review of mixed malaria species infections in anopheline mosquitoes

(2011) Mallika Imwong et al.   MALARIA JOURNAL

Identification of inhibitors of Plasmodium falciparum phosphoethanolamine methyltransferase using an enzyme-coupled transmethylation assay

(2010) April M Bobenchik et al.   BMC BIOCHEMISTRY

Novel Inhibitors ofPlasmodium falciparumDihydroorotate Dehydrogenase with Anti-malarial Activity in the Mouse Model

(2010) Michael L. Booker et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structural Plasticity of Malaria Dihydroorotate Dehydrogenase Allows Selective Binding of Diverse Chemical Scaffolds

(2009) Xiaoyi Deng et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

(2009) Noeris K. Salam et al.   Journal of Chemical Information and Modeling