Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme (Q84354794)

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4 February 2020

title

Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme (English)

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4 February 2020

main subject

Plasmodium falciparum

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2

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4 February 2020

author name string

Legesse Adane

series ordinal

1

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publication date

5 June 2010

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Journal of Molecular Modeling

4 February 2020

published in

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volume

17

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issue

4

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page(s)

657-667

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Interaction of pyrimethamine, cycloguanil, WR99210 and their analogues with Plasmodium falciparum dihydrofolate reductase: structural basis of antifolate resistance

4 February 2020

cites work

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12 December 2020

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Novel triazine JPC-2067-B inhibits Toxoplasma gondii in vitro and in vivo

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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ADMET in silico modelling: towards prediction paradise?

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Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases

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Identification of the optimal third generation antifolate against P. falciparum and P. vivax

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The global distribution of clinical episodes of Plasmodium falciparum malaria

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

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Computational toxicology--a tool for early safety evaluation

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Commercial toxicology prediction systems: a regulatory perspective

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An in silico 3D pharmacophore model of chalcones useful in the design of novel antimalarial agents

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Antimalarial drug toxicity: a review

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Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors

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12 December 2020

Structure, dynamics, and catalytic function of dihydrofolate reductase

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12 December 2020

Pharmacophoric features of biguanide derivatives: an electronic and structural analysis

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12 December 2020

QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives

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Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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12 December 2020

Pyrimethamine analogs as strong inhibitors of double and quadruple mutants of dihydrofolate reductase in human malaria parasites

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12 December 2020

Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies

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12 December 2020

Rational drug design approach for overcoming drug resistance: application to pyrimethamine resistance in malaria.

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Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes

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Current topics in computer-aided drug design

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Target guided synthesis of 5-benzyl-2,4-diamonopyrimidines: their antimalarial activities and binding affinities to wild type and mutant dihydrofolate reductases from Plasmodium falciparum

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Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach

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Inhibitors of de novo folate enzymes in Plasmodium falciparum

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Accurate and simple analytic representation of the electron-gas correlation energy

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Development of a lead inhibitor for the A16V+S108T mutant of dihydrofolate reductase from the cycloguanil-resistant strain (T9/94) of Plasmodium falciparum

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12 December 2020

Molecular modeling of wild-type and antifolate resistant mutant Plasmodium falciparum DHFR.

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12 December 2020

Targeting DHFR in parasitic protozoa

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12 December 2020

Mutagenic Studies of Folic Acid Antagonists

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12 December 2020

Insights into antifolate resistance from malarial DHFR-TS structures

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12 December 2020

Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria

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12 December 2020

Homology modeling of wild type and pyrimethamine/cycloguanil-cross resistant mutant type Plasmodium falciparum dihydrofolate reductase. A model for antimalarial chemotherapy resistance

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12 December 2020

Evaluation of the TOPKAT system for predicting the carcinogenicity of chemicals

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Recent advances in computer-aided drug design

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12 December 2020

Accurate prediction of human drug toxicity: a major challenge in drug development

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12 December 2020

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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12 December 2020

Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors.

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PS-15: a potent, orally active antimalarial from a new class of folic acid antagonists.

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Conflicting requirements of Plasmodium falciparum dihydrofolate reductase mutations conferring resistance to pyrimethamine-WR99210 combination.

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Assessing drug-likeness--what are we missing?

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12 December 2020

Molecular electrostatic potentials in the design of dendrimers for the delivery of glitazones

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12 December 2020

3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme

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12 December 2020

Antifolate-resistant mutants of Plasmodium falciparum dihydrofolate reductase

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12 December 2020

Assessment of safety of the major antimalarial drugs

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12 December 2020

Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities.

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12 December 2020

10.1007/S00894-010-0756-Y

Identifiers

DOI

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4 February 2020

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