Identification of potential histone deacetylase1 (HDAC1) inhibitors using multistep virtual screening approach including SVM model, pharmacophore modeling, molecular docking and biological evaluation

2019 ◽  
Vol 38 (11) ◽  
pp. 3280-3295 ◽  
Author(s):  
Shagun Krishna ◽  
Amar Deep Lakra ◽  
Nidhi Shukla ◽  
Saman Khan ◽  
Durga Prasad Mishra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Pharmacophore Modeling ◽  
Biological Evaluation ◽  
Screening Approach ◽  
Svm Model ◽  
Virtual Screening Approach

scholarly journals Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking and Biological Evaluation for Identification of Potential Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4258 ◽  
Author(s):  
Yunjiang Zhou ◽  
Shi Tang ◽  
Tingting Chen ◽  
Miao-Miao Niu
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
A549 Cells ◽  
Pharmacophore Modeling ◽  
Biological Evaluation ◽  
Human Lung Cancer ◽  
Dependent Manner ◽  
Biological Processes ◽  
Dose Dependent ◽  
Parp 1

Poly (ADP-ribose) polymerase-1 (PARP-1) plays critical roles in many biological processes and is considered as a potential target for anticancer therapy. Although some PARP-1 inhibitors have been reported, their clinical application in cancer therapy is limited by some shortcomings such as weak affinity, low selectivity and adverse side effects. To identify highly potent and selective PARP-1 inhibitors, an integrated protocol that combines pharmacophore mapping, virtual screening and molecular docking was constructed. It was then used as a screening query to identify potent leads with unknown scaffolds from an in-house database. Finally, four retrieved compounds were selected for biological evaluation. Biological testing indicated that the four compounds showed strong inhibitory activities on the PARP-1 (IC50 < 0.2 μM). MTT assay confirmed that compounds 1–4 inhibited the growth of human lung cancer A549 cells in a dose-dependent manner. The obtained compounds from this study may be potential leads for PARP-1 inhibition in the treatment of cancer.

Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

2008 ◽  
Vol 51 (20) ◽  
pp. 6303-6317 ◽  
Author(s):  
Patrick Markt ◽  
Rasmus K. Petersen ◽  
Esben N. Flindt ◽  
Karsten Kristiansen ◽  
Johannes Kirchmair ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Pharmacophore Modeling ◽  
3D Shape ◽  
Screening Approach ◽  
Electrostatic Similarity ◽  
Ppar Ligands ◽  
Virtual Screening Approach

scholarly journals Ligand-based pharmacophore modeling, virtual screening and biological evaluation to identify novel TGR5 agonists

RSC Advances ◽  
2021 ◽  
Vol 11 (16) ◽  
pp. 9403-9409
Author(s):  
Shizhen Zhao ◽  
Xinping Li ◽  
Wenjing Peng ◽  
Le Wang ◽  
Wenling Ye ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Pharmacophore Modeling ◽  
Biological Evaluation ◽  
Pharmacophore Mapping

The ligand-based virtual screening combined with pharmacophore mapping and molecular docking was performed to identify novel nonsteroidal TGR5 agonists.

scholarly journals Simeprevir and Eltrombopag as Potential Inhibitors of SARS-CoV2 Proteases: A Molecular Docking and Virtual Screening Approach to Combat COVID-19

2020 ◽  
Author(s):  
Ananta Swargiary ◽  
AKALESH Verma ◽  
Manita Daimari ◽  
Mritunjoy Kumar Roy
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Binding Affinities ◽  
Screening Approach ◽  
Approved Drugs ◽  
Potential Inhibitors ◽  
Fda Approved Drugs ◽  
Virtual Screening Approach

The present study investigates the binding affinities of 61 FDA approved drugs against two key proteases of SARS-COV2, 3-chymotrypsin-like protease and papain-like protease. We also investigates the ADMET properties of the top 10 besting binding drugs to understand the drug likeness property.

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