Related references
Note: Only part of the references are listed.Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)-Molecular dynamics, molecular mechanics, and density functional theory investigations
Temitope Isaac Adelusi et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors - An insight into the atomistic mechanisms of their antioxidant potential
Temitope Isaac Adelusi et al.
HELIYON (2021)
Direct Keap1-kelch inhibitors as potential drug candidates for oxidative stress-orchestrated diseases: A review on In silico perspective
Ibrahim Damilare Boyenle et al.
PHARMACOLOGICAL RESEARCH (2021)
An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction
Hajar Sirous et al.
COMPUTATIONAL BIOLOGY AND CHEMISTRY (2019)
Molecular dynamics simulations and novel drug discovery
Xuewei Liu et al.
EXPERT OPINION ON DRUG DISCOVERY (2018)
Identification of novel fluorescent probes preventing PrPSc replication in prion diseases
Ludovica Zaccagnini et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2017)
Exploring the stability of ligand binding modes to proteins by molecular dynamics simulations
Kai Liu et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2017)
Computational Tool for Fast in silico Evaluation of hERG K+ Channel Affinity
Giulia Chemi et al.
FRONTIERS IN CHEMISTRY (2017)
Screening of medicinal plant phytochemicals as natural antagonists of p53-MDM2 interaction to reactivate p53 functioning
Muhammad Riaz et al.
ANTI-CANCER DRUGS (2017)
PubChem Substance and Compound databases
Sunghwan Kim et al.
NUCLEIC ACIDS RESEARCH (2016)
Regulation of protein-ligand binding affinity by hydrogen bond pairing
Deliang Chen et al.
SCIENCE ADVANCES (2016)
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
Douglas E. V. Pires et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes
Yuliet Mazola et al.
JOURNAL OF MOLECULAR MODELING (2015)
Enhanced cytotoxicity of prenylated chalcone against tumour cells via disruption of the p53-MDM2 interaction
Mariana Leao et al.
LIFE SCIENCES (2015)
Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking
Margherita Brindisi et al.
SCIENTIFIC REPORTS (2015)
Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation
Jianzhong Chen et al.
SCIENTIFIC REPORTS (2015)
Small-Molecule Inhibitors of the MDM2-p53 Protein-Protein Interaction (MDM2 Inhibitors) in Clinical Trials for Cancer Treatment
Yujun Zhao et al.
JOURNAL OF MEDICINAL CHEMISTRY (2015)
Ligand-Based and Structure-Based Investigation for Alzheimer's Disease from Traditional Chinese Medicine
Kai Hsin Liao et al.
EVIDENCE-BASED COMPLEMENTARY AND ALTERNATIVE MEDICINE (2014)
Discovery of a new small-molecule inhibitor of p53-MDM2 interaction using a yeast-based approach
Mariana Leao et al.
BIOCHEMICAL PHARMACOLOGY (2013)
Inhibitors of the p53/hdm2 protein-protein interaction-path to the clinic
Jean-Christophe Carry et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2013)
A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings
Jianzhong Chen et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2013)
α-Mangostin and Gambogic Acid as Potential Inhibitors of the p53-MDM2 Interaction Revealed by a Yeast Approach
Mariana Leao et al.
JOURNAL OF NATURAL PRODUCTS (2013)
Predicting Pharmacokinetic Profiles Using in Silico Derived Parameters
Natalie A. Hosea et al.
MOLECULAR PHARMACEUTICS (2013)
Molecular dynamics studies on Mdm2 complexes: An analysis of the inhibitor influence
Anna Maria Almerico et al.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS (2012)
Identification of FDA-approved Drugs that Computationally Bind to MDM2
Wayne A. Warner et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2012)
Structure-Based Design of Novel Inhibitors of the MDM2-p53 Interaction
Yosup Rew et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
Discovery, Synthesis, and Biological Evaluation of Orally Active Pyrrolidone Derivatives as Novel Inhibitors of p53-MDM2 Protein-Protein Interaction
Chunlin Zhuang et al.
JOURNAL OF MEDICINAL CHEMISTRY (2012)
MDM2-p53 protein-protein interaction inhibitors: A-ring substituted isoindolinones
Anna F. Watson et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2011)
iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis
Kai-Cheng Hsu et al.
BMC BIOINFORMATICS (2011)
Insight into mechanism of small molecule inhibitors of the MDM2-p53 interaction: Molecular dynamics simulation and free energy analysis
Jianzhong Chen et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2011)
Novel Pyrrolopyrimidine-Based α-Helix Mimetics: Cell-Permeable Inhibitors of Protein-Protein Interactions
Ji Hoon Lee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Molecular Modeling Approaches in the Discovery of New Drugs for Anti-Cancer Therapy: The Investigation of p53-MDM2 Interaction and its Inhibition by Small Molecules
A. Lauria et al.
CURRENT MEDICINAL CHEMISTRY (2010)
Software News and Update AutoDock Vina: Improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading
Oleg Trott et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Discovery and Optimization of Chromenotriazolopyrimidines as Potent Inhibitors of the Mouse Double Minute 2-Tumor Protein 53 Protein-Protein Interaction
John G. Allen et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
Small-molecule inhibitors of the p53-HDM2 interaction for the treatment of cancer
Sharmila Patel et al.
EXPERT OPINION ON INVESTIGATIONAL DRUGS (2008)
Targeting the Conformational Transitions of MDM2 and MDMX: Insights into Dissimilarities and Similarities of p53 Recognition
Antonio Macchiarulo et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
Small-molecule MDM2 antagonists reveal aberrant p53 signaling in cancer: Implications for therapy
C Tovar et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
GROMACS: Fast, flexible, and free
D Van der Spoel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Discovery and cocrystal structure of benzodiazepinedione HDM2 antagonists that activate p53 in cells
BL Grasberger et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
In vivo activation of the p53 pathway by small-molecule antagonists of MDM2
LT Vassilev et al.
SCIENCE (2004)
PRODRG:: a tool for high-throughput crystallography of protein-ligand complexes
AW Schüttelkopf et al.
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY (2004)
Share Paper
