Anti-SARS drug screening by molecular docking
نویسندگان
چکیده
منابع مشابه
Computational Screening of Anti-diabetic Molecules from Microalgae Metabolites by Molecular Docking
The present study aimed to evaluate the efficiency of microalgae metabolites as a ligand for anti-diabetic target proteins namely Glucokinase, Fructose-1, 6-bisphosphatase, Glycogen synthase kinase, Cytochrome P450, multi-drug resistant protein, and Peroxisome proliferators activated receptor-γ (PPARγ) using computational approach. Three-dimensional structure of microalgal metabolites retrieved...
متن کاملHigh-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory. In this study, we used massive molecular dynamics simulations of protein-ligand conformations obtained by molecular docking in order to improve the enrichment performance of molecular docking. Our ...
متن کاملMolecular docking based screening of Noggin inhibitors
Noggin (NOG) a BMP (bone morphogenetic protein) antagonist plays a key role in preferentially driving a subset of breast cancer cells towards the bone and causing osteolytic lesions leading to severe pain and discomfort in the patients. Owing to its role in bone metastasis, NOG could be promising molecular target in bone metastasis and that identifying small molecule inhibitors could aid in the...
متن کاملMolecular docking based screening of triterpenoids as potential G-quadruplex stabilizing ligands with anti-cancer activity
Triterpenoids isolated from Ganoderma lucidum (GLTs) exhibit a broad spectrum of anti-cancer properties, including anti-proliferative, anti-metastatic and anti-angiogenic activities. Current research studies revealed the role by GLTs in inducing apoptosis and suppression of telomerase activity of cancer cells with much lower toxicity to healthy cells. Compounds selectively binding and stabilizi...
متن کاملAdverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking
BACKGROUND Idiosyncratic adverse drug reactions have been linked to a drug's ability to bind with a human leukocyte antigen (HLA) protein. However, due to the thousands of HLA variants and limited structural data for drug-HLA complexes, predicting a specific drug-HLA combination represents a significant challenge. Recently, we investigated the binding mode of abacavir with the HLA-B*57:01 varia...
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: Amino Acids
سال: 2006
ISSN: 0939-4451,1438-2199
DOI: 10.1007/s00726-006-0361-7