Deciphering structural stability and binding mechanisms of potential antagonists with smoothened protein

Unknown

(2018)   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational protein–ligand docking and virtual drug screening with the AutoDock suite

(2016) Stefano Forli et al.   Nature Protocols

Unknown

(2016)   JOURNAL OF APPLIED TOXICOLOGY

Molecular docking and molecular dynamics study on SmHDAC1 to identify potential lead compounds against Schistosomiasis

(2015) Raghvendra Singh et al.   MOLECULAR BIOLOGY REPORTS

Understanding the binding of inhibitors of matrix metalloproteinases by molecular docking, quantum mechanical calculations, molecular dynamics simulations, and a MMGBSA/MMBappl study

(2015) Tanya Singh et al.   Molecular BioSystems

Pi-pi Stacking Mediated Cooperative Mechanism for Human Cytochrome P450 3A4

(2015) Botao Fa et al.   MOLECULES

Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation

(2014) Qifeng Bai et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Smoothened (SMO) receptor mutations dictate resistance to vismodegib in basal cell carcinoma

(2014) Sabrina Pricl et al.   Molecular Oncology

Targeting of Smoothened for therapeutic gain

(2014) Martial Ruat et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography

(2014) Uwe Weierstall et al.   Nature Communications

Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors

(2013) Sunil Kumar Tripathi et al.   JOURNAL OF THEORETICAL BIOLOGY

Structural and Logical Analysis of a Comprehensive Hedgehog Signaling Pathway to Identify Alternative Drug Targets for Glioma, Colon and Pancreatic Cancer

(2013) Saikat Chowdhury et al.   PLoS One

Role of long- and short-range hydrophobic, hydrophilic and charged residues contact network in protein’s structural organization

(2012) Dhriti Sengupta et al.   BMC BIOINFORMATICS

Protein Contact Networks: An Emerging Paradigm in Chemistry

(2012) L. Di Paola et al.   CHEMICAL REVIEWS

Activation of the Sonic Hedgehog pathway in thyroid neoplasms and its potential role in tumor cell proliferation

(2012) Xiulong Xu et al.   ENDOCRINE-RELATED CANCER

Crystal Structure of the Catalytic Domain of the Bacillus cereus SleB Protein, Important in Cortex Peptidoglycan Degradation during Spore Germination

(2012) Y. Li et al.   JOURNAL OF BACTERIOLOGY

Investigational Notch and Hedgehog inhibitors – therapies for cardiovascular disease

(2011) Eileen M Redmond et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

A crucial requirement for Hedgehog signaling in small cell lung cancer

(2011) Kwon-Sik Park et al.   NATURE MEDICINE

Interaction Energy Based Protein Structure Networks

(2010) M.S. Vijayabaskar et al.   BIOPHYSICAL JOURNAL

Optimized Hydrophobic Interactions and Hydrogen Bonding at the Target-Ligand Interface Leads the Pathways of Drug-Designing

(2010) Rohan Patil et al.   PLoS One

Hedgehog signalling is essential for maintenance of cancer stem cells in myeloid leukaemia

(2009) Chen Zhao et al.   NATURE

Smoothened Mutation Confers Resistance to a Hedgehog Pathway Inhibitor in Medulloblastoma

(2009) R. L. Yauch et al.   SCIENCE

Cell Lines: A Tool for In Vitro Drug Metabolism Studies

(2008) M. Gomez-Lechon et al.   CURRENT DRUG METABOLISM

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

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