Molecular Dockings and Molecular Dynamics Simulations Reveal the Potency of Different Inhibitors against Xanthine Oxidase

Inhibition of Xanthine Oxidase-Catalyzed Xanthine and 6-Mercaptopurine Oxidation by Flavonoid Aglycones and Some of Their Conjugates

(2020) Violetta Mohos et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Computational Study on the Effect of Inactivating/Activating Mutations on the Inhibition of MEK1 by Trametinib

(2020) Jingxuan Zhu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Natural Products and Extracts as Xantine Oxidase Inhibitors – A Hope for Gout Disease?

(2020) Ilkay Erdogan Orhan et al.   CURRENT PHARMACEUTICAL DESIGN

Xanthine oxidoreductase inhibition – A review of computational aspect

(2020) Chao Dong et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Xanthine oxidase inhibitor allopurinol improves atrial electrical remodeling in diabetic rats by inhibiting CaMKII/NCX signaling

(2020) Yajuan Yang et al.   LIFE SCIENCES

Soybean processing waste: Potential antioxidant, cytotoxic and enzyme inhibitory activities

(2020) Shivraj Hariram Nile et al.   Food Bioscience

Conformational sampling and polarization of Asp26 in pK a calculations of thioredoxin

(2019) Aharon Gomez et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Inhibitors of Xanthine Oxidase: Scaffold Diversity and Structure-Based Drug Design

(2019) Giuseppe Luna et al.   ChemMedChem

Molecular insights of the G2019S substitution in LRRK2 kinase domain associated with Parkinson's disease: A molecular dynamics simulation approach

(2019) Ashish Kumar Agrahari et al.   JOURNAL OF THEORETICAL BIOLOGY

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

The net clinical benefits of febuxostat versus allopurinol in patients with gout or asymptomatic hyperuricemia – A systematic review and meta-analysis

(2019) Cheng-Wei Liu et al.   NUTRITION METABOLISM AND CARDIOVASCULAR DISEASES

Targeting the subpocket in xanthine oxidase: Design, synthesis, and biological evaluation of 2-[4-alkoxy-3-(1H-tetrazol-1-yl) phenyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid derivatives

(2019) Bing Zhang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Purine versus non-purine xanthine oxidase inhibitors against cyclophosphamide-induced cardiac and bone marrow toxicity in rats

(2019) AA El-Sheikh et al.   HUMAN & EXPERIMENTAL TOXICOLOGY

Stevia residue extract alone and combination with allopurinol attenuate hyperuricemia in fructose–PO‐induced hyperuricemic mice

(2019) Arshad Mehmood et al.   JOURNAL OF FOOD BIOCHEMISTRY

Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity

(2019) Nguyen Thanh Nguyen et al.   Journal of Chemical Information and Modeling

Comparative cardiovascular risk in users versus non-users of xanthine oxidase inhibitors and febuxostat versus allopurinol users

(2019) Chengsheng Ju et al.   RHEUMATOLOGY

Molecular Dynamics Simulations and Steered Molecular Dynamics Simulations of Glabridin Bound to Wild Type and V30A Mutant Transthyretin: Ligand-linked Perturbation of Tertiary Conformation

(2018) Zhengfei Yu et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Pyrazinamide drug resistance in RpsA mutant (∆438A) of Mycobacterium tuberculosis : Dynamics of essential motions and free-energy landscape analysis

(2018) Aditi Singh et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

Toward an Understanding of Structural Insights of Xanthine and Aldehyde Oxidases: An Overview of their Inhibitors and Role in Various Diseases

(2017) Raj Kumar et al.   MEDICINAL RESEARCH REVIEWS

Puerarin attenuates cisplatin-induced rat nephrotoxicity: The involvement of TLR4/NF-κB signaling pathway

(2017) Xu Ma et al.   PLoS One

Molybdenum cofactor and human disease

(2016) Guenter Schwarz   CURRENT OPINION IN CHEMICAL BIOLOGY

Analysis of Xanthine Oxidase Inhibitors fromPuerariae flosUsing Centrifugal Ultrafiltration Coupled with HPLC-MS

(2016) Liangliang Liu et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

(2016) Fu Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Dependence of Amyloid-β Dynamics on Protein Force Fields and Water Models

(2015) Arun Kumar Somavarapu et al.   CHEMPHYSCHEM

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

Substrate Orientation and Specificity in Xanthine Oxidase: Crystal Structures of the Enzyme in Complex with Indole-3-acetaldehyde and Guanine

(2014) Hongnan Cao et al.   BIOCHEMISTRY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

X-ray Crystal Structure of a Xanthine Oxidase Complex with the Flavonoid Inhibitor Quercetin

(2014) Hongnan Cao et al.   JOURNAL OF NATURAL PRODUCTS

Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

(2014) Trang Truc Nguyen et al.   TheScientificWorldJOURNAL

Analyzing and visualizing residue networks of protein structures

(2011) Nadezhda T. Doncheva et al.   TRENDS IN BIOCHEMICAL SCIENCES

Molecular dynamics simulation with weak coupling to heat and material baths

(2010) Hossein Eslami et al.   JOURNAL OF CHEMICAL PHYSICS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

(2008) Teodoro Laino et al.   JOURNAL OF CHEMICAL PHYSICS