Discovery of small molecule agonists targeting neuropeptide Y4 receptor using homology modeling and virtual screening

2019 ◽  
Vol 94 (6) ◽  
pp. 2064-2072
Author(s):  
Ning Kang ◽  
Xiao‐Lei Wang ◽  
Yaxue Zhao
Keyword(s):  
Virtual Screening ◽  
Homology Modeling ◽  
Small Molecule ◽  
Y4 Receptor

scholarly journals Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches

2020 ◽  
pp. 1-16
Author(s):  
Hourieh Kalhor ◽  
Solmaz Sadeghi ◽  
Hoda Abolhasani ◽  
Reyhaneh Kalhor ◽  
Hamzeh Rahimi
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
S Protein ◽  
Small Molecule Drugs ◽  
Screening Approaches

Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2B-NS3 Protease Using Virtual Screening and Scaffold Hopping

2012 ◽  
Vol 55 (14) ◽  
pp. 6278-6293 ◽  
Author(s):  
Jing Deng ◽  
Ning Li ◽  
Hongchuan Liu ◽  
Zhili Zuo ◽  
Oi Wah Liew ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Scaffold Hopping ◽  
Ns3 Protease

D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory

2016 ◽  
Vol 18 (22) ◽  
pp. 15054-15059 ◽  
Author(s):  
Yeongrok Gim ◽  
Daekyeom Kim ◽  
Minkyu Kyeong ◽  
Seunghwan Byun ◽  
Yuri Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Virtual Screening ◽  
Small Molecule ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Narrow Bandgap ◽  
Dependent Density

A new series of D–A–D-type small-molecule photovoltaic donors are designed and screened before synthesis using time-dependent density functional theory calculations.

scholarly journals Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening

2013 ◽  
Vol 56 (20) ◽  
pp. 8073-8088 ◽  
Author(s):  
Lewis R. Vidler ◽  
Panagis Filippakopoulos ◽  
Oleg Fedorov ◽  
Sarah Picaud ◽  
Sarah Martin ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors

Target-Based Virtual Screening on Small-Molecule Protein Binding Sites

2011 ◽  
pp. 411-434
Author(s):  
Ralf Heinke ◽  
Urszula Uciechowska ◽  
Manfred Jung ◽  
Wolfgang Sippl
Keyword(s):  
Virtual Screening ◽  
Protein Binding ◽  
Small Molecule ◽  
Binding Sites ◽  
Protein Binding Sites

scholarly journals Homology Modeling and Virtual Screening Studies of Antigen MLAA-42 Protein: Identification of Novel Drug Candidates against Leukemia—An In Silico Approach

2020 ◽  
Vol 2020 ◽  
pp. 1-12 ◽  
Author(s):  
Ihsan A. Shehadi ◽  
Huda R. M. Rashdan ◽  
Aboubakr H. Abdelmonsef
Keyword(s):  
Virtual Screening ◽  
Homology Modeling ◽  
Protein Identification ◽  
Binding Affinities ◽  
Monocytic Leukemia ◽  
Drug Candidates ◽  
Promising Target ◽  
Leukemia Treatment ◽  
Potent Drug ◽  
Novel Drug

Monocytic leukemia-associated antigen-42 (MLAA-42) is associated with excessive cell division and progression of leukemia. Thus, human MLAA-42 is considered as a promising target for designing of new lead molecules for leukemia treatment. Herein, the 3D model of the target was generated by homology modeling technique. The model was then evaluated using various cheminformatics servers. Moreover, the virtual screening studies were performed to explore the possible binding patterns of ligand molecules to MLAA’s active site pocket. Thirteen ligand molecules from the ChemBank™ database were identified as they showed good binding affinities, scaffold diversity, and preferential ADME properties which may act as potent drug candidates against leukemia. The study provides the way to identify novel therapeutics with optimal efficacy, targeting MLAA-42.

Homology modeling, docking and structure-based virtual screening for new inhibitor identification of Klebsiella pneumoniae heptosyltransferase-III

2019 ◽  
Vol 38 (7) ◽  
pp. 1887-1902 ◽  
Author(s):  
Saroj Kumar Panda ◽  
Shalini Saxena ◽  
Lalitha Guruprasad
Keyword(s):  
Virtual Screening ◽  
Klebsiella Pneumoniae ◽  
Homology Modeling

scholarly journals Identification of Novel Inhibitors against Coactivator Associated Arginine Methyltransferase 1 Based on Virtual Screening and Biological Assays

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Fei Ye ◽  
Weiyao Zhang ◽  
Wenchao Lu ◽  
Yiqian Xie ◽  
Hao Jiang ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Protein Interactions ◽  
Binding Mode ◽  
Protein Protein Interactions ◽  
Arginine Methyltransferase ◽  
Docking Analysis ◽  
Biological Assays ◽  
Biochemical Assays ◽  
Methyltransferase 1

Overexpression of coactivator associated arginine methyltransferase 1 (CARM1), a protein arginine N-methyltransferase (PRMT) family enzyme, is associated with various diseases including cancers. Consequently, the development of small-molecule inhibitors targeting PRMTs has significant value for both research and therapeutic purposes. In this study, together with structure-based virtual screening with biochemical assays, two compounds DC_C11 and DC_C66 were identified as novel inhibitors of CARM1. Cellular studies revealed that the two inhibitors are cell membrane permeable and effectively blocked proliferation of cancer cells including HELA, K562, and MCF7. We further predicted the binding mode of these inhibitors through molecular docking analysis, which indicated that the inhibitors competitively occupied the binding site of the substrate and destroyed the protein-protein interactions between CARM1 and its substrates. Overall, this study has shed light on the development of small-molecule CARM1 inhibitors with novel scaffolds.

Sign in / Sign up

Export Citation Format

Share Document