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

Dual Plasmepsin-Targeting Antimalarial Agents Disrupt Multiple Stages of the Malaria Parasite Life Cycle

(2020) Paola Favuzza et al.   Cell Host & Microbe

An exclusive computational insight toward molecular mechanism of MMV007571, a multitarget inhibitor of Plasmodium falciparum

(2019) Ravi Rawat et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Docking Techniques in Pharmacology: How Much Promising?

(2018) Meenakshi Gupta et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Dual or multi-targeting inhibitors: The next generation anticancer agents

(2018) Nulgumnalli Manjunathaiah Raghavendra et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

ProTox-II: a webserver for the prediction of toxicity of chemicals

(2018) Priyanka Banerjee et al.   NUCLEIC ACIDS RESEARCH

Prediction Is a Balancing Act: Importance of Sampling Methods to Balance Sensitivity and Specificity of Predictive Models Based on Imbalanced Chemical Data Sets

(2018) Priyanka Banerjee et al.   Frontiers in Chemistry

A merged molecular docking, ADME-T and dynamics approaches towards the genus of Arisaema as herpes simplex virus type 1 and type 2 inhibitors

(2018) Kamal Kant et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Identification of inhibitors that dually target the new permeability pathway and dihydroorotate dehydrogenase in the blood stage of Plasmodium falciparum

(2016) Benjamin K. Dickerman et al.   Scientific Reports

Inhibition of Cytochrome bc 1 as a Strategy for Single-Dose, Multi-Stage Antimalarial Therapy

(2015) Allison M. Stickles et al.   AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

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

ProTox: a web server for the in silico prediction of rodent oral toxicity

(2014) Malgorzata N. Drwal et al.   NUCLEIC ACIDS RESEARCH

Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action

(2014) Dominic Birth et al.   Nature Communications

The interplay between drug resistance and fitness in malaria parasites

(2013) Philip J. Rosenthal   MOLECULAR MICROBIOLOGY

Artemisinin Resistance inPlasmodium falciparumMalaria

(2009) Arjen M. Dondorp et al.   NEW ENGLAND JOURNAL OF MEDICINE

Analysis of Flavin Oxidation and Electron-Transfer Inhibition inPlasmodium falciparumDihydroorotate Dehydrogenase†

(2008) Nicholas A. Malmquist et al.   BIOCHEMISTRY