Virtual Screening and Docking of Potential Protein Kinase B Inhibitors
نویسندگان
چکیده
منابع مشابه
Scouting Novel Protein Kinase A (PKA) Inhibitors by Using a Consensus Docking-Based Virtual Screening Approach
Virtual screening (VS) approaches have been constantly increasing their applications into hit discovery process. In the last few years, we have perfonned an intensive screening campaign using different in silica strategies and combining them with a biochemistry validation. In the present work, using a consensus docking approach, we have identified a small family of novel protein kinase A (PKA) ...
متن کاملMolecular docking of 1H-pyrazole derivatives to receptor tyrosine kinase and protein kinase for screening potential inhibitors
Tyrosine kinase receptor and protein kinases drawn much attention for the scientific fraternity in drug discovery due to its important role in different cancer, cardiovascular diseases and other hyper-proliferative disorders. Docking studies of pyrazole derivatives with tyrosine kinase and different serine/threonine protein kinases were employed by using flexible ligand docking approach of Auto...
متن کاملIdentification of critical chemical features for Aurora kinase-B inhibitors using Hip-Hop, virtual screening and molecular docking
This study was performed to find the selective chemical features for Aurora kinase-B inhibitors using the potent methods like Hip-Hop, virtual screening, homology modeling, molecular dynamics and docking. The best hypothesis, Hypo1 was validated toward a wide range of test set containing the selective inhibitors of Aurora kinase-B. Homology modeling and molecular dynamics studies were carried o...
متن کامل3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors.
Chemical features based 3D pharmacophore models were developed for HSP90 based on the known inhibitors using Discovery Studio V2.1. An optimal pharmacophore model was brought forth and validated using a decoy set, external test set and Fischer's randomization method. The best five features pharmacophore model, Hypo1, includes two hydrogen bond acceptors, three hydrophobic features, which has th...
متن کاملDiscovery of potential ZAP-70 kinase inhibitors: pharmacophore design, database screening and docking studies.
The best ZAP-70 inhibitor model consists of four-pharmacophore features, (1) one hydrogen bond acceptor, (2) one hydrogen bond donor (3) one hydrophobic aliphatic and (4) one hydrophobic aromatic features. This model was validated against 110 known ZAP-70 inhibitors with a correlation of 0.902 as well as enrichment factor of 1.61 against a maximum value of 2. This model picked 4094 hits from a ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2012
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2011.11.361