Cargando…

Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair to prevent malignant transformation. MDM2 regulates activity of p53 and inhibits its binding to DNA. In the present study, we elucidated the MDM2 inhibition potential of polyphenols (Apigenin, Fise...

Descripción completa

Detalles Bibliográficos
Autores principales:	Verma, Sharad, Grover, Sonam, Tyagi, Chetna, Goyal, Sukriti, Jamal, Salma, Singh, Aditi, Grover, Abhinav
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Public Library of Science 2016
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4749206/ https://www.ncbi.nlm.nih.gov/pubmed/26863418 http://dx.doi.org/10.1371/journal.pone.0149014

Ejemplares similares

Structural investigations on mechanism of lapatinib resistance caused by HER-2 mutants
por: Verma, Sharad, et al.
Publicado: (2018)

Mechanistic insights into mode of action of novel natural cathepsin L inhibitors
por: Tyagi, Chetna, et al.
Publicado: (2013)

Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents
por: Joshi, Kopal, et al.
Publicado: (2016)

Novel Natural Structure Corrector of ApoE4 for Checking Alzheimer's Disease: Benefits from High Throughput Screening and Molecular Dynamics Simulations
por: Goyal, Manisha, et al.
Publicado: (2013)

Alanine mutation of the catalytic sites of Pantothenate Synthetase causes distinct conformational changes in the ATP binding region
por: Pandey, Bharati, et al.
Publicado: (2018)

Conformational Ensembles of α-Synuclein Derived Peptide with Different Osmolytes from Temperature Replica Exchange Sampling
por: Jamal, Salma, et al.
Publicado: (2017)

Fragment based group QSAR and molecular dynamics mechanistic studies on arylthioindole derivatives targeting the α-β interfacial site of human tubulin
por: Tyagi, Chetna, et al.
Publicado: (2014)

Molecular modeling and lead design of substituted zanamivir derivatives as potent anti-influenza drugs
por: Dholakia, Dhwani, et al.
Publicado: (2016)

Development of Dual Inhibitors against Alzheimer's Disease Using Fragment-Based QSAR and Molecular Docking
por: Goyal, Manisha, et al.
Publicado: (2014)

Structural investigations of T854A mutation in EGFR and identification of novel inhibitors using structure activity relationships
por: Goyal, Sukriti, et al.
Publicado: (2015)

Checking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug Repurposing
por: Jamal, Salma, et al.
Publicado: (2015)

Integrating network, sequence and functional features using machine learning approaches towards identification of novel Alzheimer genes
por: Jamal, Salma, et al.
Publicado: (2016)

Predicting neurological Adverse Drug Reactions based on biological, chemical and phenotypic properties of drugs using machine learning models
por: Jamal, Salma, et al.
Publicado: (2017)

Application of MM-PBSA Methods in Virtual Screening
por: Poli, Giulio, et al.
Publicado: (2020)

Machine Learning From Molecular Dynamics Trajectories to Predict Caspase-8 Inhibitors Against Alzheimer’s Disease
por: Jamal, Salma, et al.
Publicado: (2019)

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
por: Genheden, Samuel, et al.
Publicado: (2015)

Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus
por: Grover, Sonam, et al.
Publicado: (2014)

Structural studies on molecular mechanisms of Nelfinavir resistance caused by non-active site mutation V77I in HIV-1 protease
por: Gupta, Ankita, et al.
Publicado: (2015)

Computational models for the prediction of adverse cardiovascular drug reactions
por: Jamal, Salma, et al.
Publicado: (2019)

Predicting phosphorylation sites using machine learning by integrating the sequence, structure, and functional information of proteins
por: Jamal, Salma, et al.
Publicado: (2021)

A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation
por: Rifai, Eko Aditya, et al.
Publicado: (2019)

Author Correction: An immunoinformatics approach to design a multi-epitope vaccine against Mycobacterium tuberculosis exploiting secreted exosome proteins
por: Sharma, Rahul, et al.
Publicado: (2021)

An immunoinformatics approach to design a multi-epitope vaccine against Mycobacterium tuberculosis exploiting secreted exosome proteins
por: Sharma, Rahul, et al.
Publicado: (2021)

MM-PBSA Captures Key Role of Intercalating Water Molecules at a Protein−Protein Interface
por: Wong, Sergio, et al.
Publicado: (2009)

Author Correction: Artificial Intelligence and Machine learning based prediction of resistant and susceptible mutations in Mycobacterium tuberculosis
por: Jamal, Salma, et al.
Publicado: (2020)

Artificial Intelligence and Machine learning based prediction of resistant and susceptible mutations in Mycobacterium tuberculosis
por: Jamal, Salma, et al.
Publicado: (2020)

Identification of Novel Potential β-N-Acetyl-D-Hexosaminidase Inhibitors by Virtual Screening, Molecular Dynamics Simulation and MM-PBSA Calculations
por: Liu, Jianling, et al.
Publicado: (2012)

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors
por: Botelho, Fernanda D., et al.
Publicado: (2020)

Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics
por: Gomes, Isabela de Souza, et al.
Publicado: (2022)

In silico identification of potential SARS COV-2 2′-O-methyltransferase inhibitor: fragment-based screening approach and MM-PBSA calculations
por: El Hassab, Mahmoud A., et al.
Publicado: (2021)

dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking
por: Spiliotopoulos, Dimitrios, et al.
Publicado: (2016)

Mechanistic Insights into the Binding of Class IIa HDAC Inhibitors toward Spinocerebellar Ataxia Type-2: A 3D-QSAR and Pharmacophore Modeling Approach
por: Sinha, Siddharth, et al.
Publicado: (2017)

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein–RNA complexes
por: Chen, Fu, et al.
Publicado: (2018)

Long-range replica exchange molecular dynamics guided drug repurposing against tyrosine kinase PtkA of Mycobacterium tuberculosis
por: Nagpal, Priya, et al.
Publicado: (2020)

Molecular modeling and molecular dynamics simulations based structural analysis of the SG2NA protein variants
por: Soni, Sangeeta, et al.
Publicado: (2014)

Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method
por: Petukh, Marharyta, et al.
Publicado: (2015)

Multifunctional inhibitors of SARS-CoV-2 by MM/PBSA, essential dynamics, and molecular dynamic investigations
por: Kumar, K. Amith, et al.
Publicado: (2021)

Identification of inhibitors against α-Isopropylmalate Synthase of Mycobacterium tuberculosis using docking-MM/PBSA hybrid approach
por: Pandey, Preeti, et al.
Publicado: (2017)

Exploring Structural Mechanism of COVID-19 Treatment with Glutathione as a Potential Peptide Inhibitor to the Main Protease: Molecular Dynamics Simulation and MM/PBSA Free Energy Calculations Study
por: Linani, Abderahmane, et al.
Publicado: (2022)

Comparative Study of Interactions between Human cGAS and Inhibitors: Insights from Molecular Dynamics and MM/PBSA Studies
por: Wang, Xiaowen, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_oh6qfmln9ecvv4mt3euvfiks0s