Assessing the structural dynamics of the glucose-6-phosphate dehydrogenase dimer interface using molecular dynamics simulation and ligand screening using computer aided drug discovery

Discovery of novel benzenesulfonamides incorporating 1,2,3-triazole scaffold as carbonic anhydrase I, II, IX, and XII inhibitors

(2023) Aida Buza et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions

(2023) Özcan Güleç et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Screening of in vitro and in silico effect of Fluorophenylthiourea compounds on glucose 6‐phosphate dehydrogenase and 6‐phosphogluconate dehydrogenase enzymes

(2022) Muhammed Lütfü Yıldız et al.   JOURNAL OF MOLECULAR RECOGNITION

Exploration of 1,2,3-triazole linked benzenesulfonamide derivatives as isoform selective inhibitors of human carbonic anhydrase

(2022) Chnar Kakakhan et al.   BIOORGANIC & MEDICINAL CHEMISTRY

G6PD deficiency and severity of COVID19 pneumonia and acute respiratory distress syndrome: tip of the iceberg?

(2021) Jihad G. Youssef et al.   ANNALS OF HEMATOLOGY

The effect of brimonidine and proparacaine on metabolic enzymes: Glucose‐6‐phosphate dehydrogenase, 6‐phosphogluconate dehydrogenase, and glutathione reductase

(2021) Büşra Çalışkan et al.   BIOTECHNOLOGY AND APPLIED BIOCHEMISTRY

Designing angle-independent structural colors using Monte Carlo simulations of multiple scattering

(2021) Victoria Hwang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Comprehensive in silico analysis and molecular dynamics of the superoxide dismutase 1 (SOD1) variants related to amyotrophic lateral sclerosis

(2021) Gabriel Rodrigues Coutinho Pereira et al.   PLoS One

Discovery of Small-Molecule Activators for Glucose-6-Phosphate Dehydrogenase (G6PD) Using Machine Learning Approaches

(2020) Madhu Sudhana Saddala et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular docking and molecular dynamics simulations of a mutant Acinetobacter haemolyticus alkaline-stable lipase against tributyrin

(2020) Nurul Fatin Syamimi Khairul Anuar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Small‐Molecule Activators of Glucose‐6‐phosphate Dehydrogenase (G6PD) Bridging the Dimer Interface

(2019) Andrew G. Raub et al.   ChemMedChem

Inhibition effects of some antidepressant drugs on pentose phosphate pathway enzymes

(2019) Muhammet Serhat Özaslan et al.   ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

Prevalence of glucose-6-phosphate dehydrogenase (G6PD) deficiency among malaria patients in Upper Myanmar

(2018) Jinyoung Lee et al.   BMC INFECTIOUS DISEASES

Drug Metabolites and their Effects on the Development of Adverse Reactions: Revisiting Lipinski’s Rule of Five

(2018) Caroline Manto Chagas et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Newborn screening of glucose-6-phosphate dehydrogenase deficiency in Guangxi, China: determination of optimal cutoff value to identify heterozygous female neonates

(2018) Chunyun Fu et al.   Scientific Reports

Correcting glucose-6-phosphate dehydrogenase deficiency with a small-molecule activator

(2018) Sunhee Hwang et al.   Nature Communications

A trade off between catalytic activity and protein stability determines the clinical manifestations of glucose-6-phosphate dehydrogenase (G6PD) deficiency

(2017) Usa Boonyuen et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Functional and Biochemical Analysis of Glucose-6-Phosphate Dehydrogenase (G6PD) Variants: Elucidating the Molecular Basis of G6PD Deficiency

(2017) Saúl Gómez-Manzo et al.   Catalysts

Genetic Epidemiology of Glucose-6-Phosphate Dehydrogenase Deficiency in the Arab World

(2016) C. George Priya Doss et al.   Scientific Reports

Maximizing computational tools for successful drug discovery

(2015) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies

(2015) Nagasundaram N et al.   PLoS One

Prevalence and Molecular Characterization of Glucose-6-Phosphate Dehydrogenase Deficiency at the China-Myanmar Border

(2015) Qing Li et al.   PLoS One

The Stability of G6PD Is Affected by Mutations with Different Clinical Phenotypes

(2014) Saúl Gómez-Manzo et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Protein-protein interactions: General trends in the relationship between binding affinity and interfacial buried surface area

(2013) Jieming Chen et al.   PROTEIN SCIENCE

Glucose-6-phosphate dehydrogenase (G6PD) mutations database: Review of the “old” and update of the new mutations

(2012) Angelo Minucci et al.   BLOOD CELLS MOLECULES AND DISEASES

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

A comparative structural bioinformatics analysis of inherited mutations in β-D-Mannosidase across multiple species reveals a genotype-phenotype correlation

(2011) Thi Huynh et al.   BMC GENOMICS

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

A multi-species comparative structural bioinformatics analysis of inherited mutations in α-D-Mannosidase reveals strong genotype-phenotype correlation

(2009) Javed Khan et al.   BMC GENOMICS

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation