Structural insights into the lead identification of sub-type selective PDE4B inhibitors from plant bioactive molecule analogues

A comparative study on inclusion complex formation between formononetin and β-cyclodextrin derivatives through multiscale classical and umbrella sampling simulations

(2023) Vijay Kumar Bhardwaj et al.   CARBOHYDRATE POLYMERS

Phosphodiesterase-4 Inhibition in Parkinson’s Disease: Molecular Insights and Therapeutic Potential

(2023) Dhritiman Roy et al.   CELLULAR AND MOLECULAR NEUROBIOLOGY

Recent advances of Phosphodiesterase 4B in cancer

(2023) Yu Miao et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

Phosphodiesterase 4B inhibition: a potential novel strategy for treating pulmonary fibrosis

(2023) Martin Kolb et al.   European Respiratory Review

Dispersion-corrected DFT calculations and umbrella sampling simulations to investigate stability of Chrysin-cyclodextrin inclusion complexes

(2023) Pramod Kumar et al.   Carbohydrate Polymers

Identification of acridinedione scaffolds as potential inhibitor of DENV‐2 C protein: An in silico strategy to combat dengue

(2022) Sachin Kumar et al.   JOURNAL OF CELLULAR BIOCHEMISTRY

An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders

(2022) Bhanu Sharma et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computer simulation to identify selective inhibitor for human phosphodiesterase10A

(2021) Vijay Kumar Bhardwaj et al.   JOURNAL OF MOLECULAR LIQUIDS

Benzosuberene-sulfone analogues synthesis from Cedrus deodara oil and their therapeutic evaluation by computational analysis to treat type 2 diabetes

(2021) Richa Bharti et al.   BIOORGANIC CHEMISTRY

Ligand-Induced Conformational and Dynamical Changes in a GT-B Glycosyltransferase: Molecular Dynamics Simulations of Heptosyltransferase I Complexes

(2021) Bakar A. Hassan et al.   Journal of Chemical Information and Modeling

Phosphodiesterase 4B: Master Regulator of Brain Signaling

(2020) Amy J. Tibbo et al.   Cells

Deciphering the Inhibition Mechanism of under Trial Hsp90 Inhibitors and Their Analogues: A Comparative Molecular Dynamics Simulation

(2020) Asma Nazar et al.   Journal of Chemical Information and Modeling

Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learning

(2019) Raquel Romero et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A newly developed anesthetic based on a unique chemical core

(2019) Noëlie S. Cayla et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

PyMOL as an Instructional Tool To Represent and Manipulate the Myoglobin/Hemoglobin Protein System

(2019) Jennifer E. Lineback et al.   JOURNAL OF CHEMICAL EDUCATION

Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling

(2017) Jianzhong Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Zinc ion-induced conformational changes in new Delphi metallo-β-lactamase 1 probed by molecular dynamics simulations and umbrella sampling

(2017) Jianzhong Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Therapeutic benefits of phosphodiesterase 4B inhibition after traumatic brain injury

(2017) Nicole M. Wilson et al.   PLoS One

Structure-based design of selective phosphodiesterase 4B inhibitors based on ginger phenolic compounds

(2016) Ming Xing et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

New insights into PDE4B inhibitor selectivity: CoMFA analyses and molecular docking studies

(2015) Sara Guariento et al.   MOLECULAR DIVERSITY

Specific Inhibition of Phosphodiesterase-4B Results in Anxiolysis and Facilitates Memory Acquisition

(2015) Alexander McGirr et al.   NEUROPSYCHOPHARMACOLOGY

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Free Energy Predictions of Ligand Binding to an α-Helix Using Steered Molecular Dynamics and Umbrella Sampling Simulations

(2014) Jan K. Marzinek et al.   Journal of Chemical Information and Modeling

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

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

Discovery of triazines as potent, selective and orally active PDE4 inhibitors

(2013) Rainer Gewald et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

PDE4 as a target for cognition enhancement

(2013) Wito Richter et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

A steered molecular dynamics mediated hit discovery for histone deacetylases

(2013) Subha Kalyaanamoorthy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantitative comparison of phosphodiesterase mRNA distribution in human brain and peripheral tissues

(2010) Viktor Lakics et al.   NEUROPHARMACOLOGY

GROMOS96 43a1 performance on the characterization of glycoprotein conformational ensembles through molecular dynamics simulations

(2009) Laercio Pol-Fachin et al.   CARBOHYDRATE RESEARCH

Cyclic AMP-Specific Phosphodiesterase-4 as a Target for the Development of Antidepressant Drugs

(2009) Han-Ting Zhang   CURRENT PHARMACEUTICAL DESIGN

PDE4B polymorphisms and decreased PDE4B expression are associated with schizophrenia

(2008) S. Hossein Fatemi et al.   SCHIZOPHRENIA RESEARCH