scholarly journals Structure-based virtual screening and biological evaluation of novel small-molecule BTK inhibitors

2021 ◽  
Vol 37 (1) ◽  
pp. 226-235
Author(s):  
Tony Eight Lin ◽  
Li-Chin Sung ◽  
Min-Wu Chao ◽  
Min Li ◽  
Jia-Huei Zheng ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Biological Evaluation ◽  
Btk Inhibitors

scholarly journals Design, synthesis and biological evaluation of small molecule inhibitors of CD4-gp120 binding based on virtual screening

2011 ◽  
Vol 19 (1) ◽  
pp. 91-101 ◽  
Author(s):  
Judith M. LaLonde ◽  
Mark A. Elban ◽  
Joel R. Courter ◽  
Akihiro Sugawara ◽  
Takahiro Soeta ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Gp120 Binding ◽  
Synthesis And Biological Evaluation

scholarly journals Identification of small molecule compounds targeting the interaction of HIV-1 Vif and human APOBEC3G by virtual screening and biological evaluation

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Ling Ma ◽  
Zhixin Zhang ◽  
Zhenlong Liu ◽  
Qinghua Pan ◽  
Jing Wang ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Biological Evaluation ◽  
Hiv 1 ◽  
Human Apobec3g

scholarly journals Pharmacophore-Based Virtual Screening and Biological Evaluation of Small Molecule Inhibitors for Protein Arginine Methylation

2012 ◽  
Vol 55 (18) ◽  
pp. 7978-7987 ◽  
Author(s):  
Juxian Wang ◽  
Limin Chen ◽  
Sarmistha Halder Sinha ◽  
Zhongjie Liang ◽  
Huifang Chai ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Arginine Methylation ◽  
Biological Evaluation ◽  
Protein Arginine Methylation

The Discovery and Development of Oxalamide and Pyrrole Small Molecule Inhibitors of gp120 and HIV Entry - A Review

2019 ◽  
Vol 19 (18) ◽  
pp. 1650-1675 ◽  
Author(s):  
Damoder Reddy Motati ◽  
Dilipkumar Uredi ◽  
E. Blake Watkins
Keyword(s):  
Small Molecule ◽  
Viral Entry ◽  
Biological Evaluation ◽  
New Drugs ◽  
Design Synthesis ◽  
Mortality And Morbidity ◽  
Glycoprotein Gp120 ◽  
Hiv Entry ◽  
Immunodeficiency Syndrome ◽  
Hiv 1

Human immunodeficiency virus type-1 (HIV-1) is the causative agent responsible for the acquired immunodeficiency syndrome (AIDS) pandemic. More than 60 million infections and 25 million deaths have occurred since AIDS was first identified in the early 1980s. Advances in available therapeutics, in particular combination antiretroviral therapy, have significantly improved the treatment of HIV infection and have facilitated the shift from high mortality and morbidity to that of a manageable chronic disease. Unfortunately, none of the currently available drugs are curative of HIV. To deal with the rapid emergence of drug resistance, off-target effects, and the overall difficulty of eradicating the virus, an urgent need exists to develop new drugs, especially against targets critically important for the HIV-1 life cycle. Viral entry, which involves the interaction of the surface envelope glycoprotein, gp120, with the cellular receptor, CD4, is the first step of HIV-1 infection. Gp120 has been validated as an attractive target for anti-HIV-1 drug design or novel HIV detection tools. Several small molecule gp120 antagonists are currently under investigation as potential entry inhibitors. Pyrrole, piperazine, triazole, pyrazolinone, oxalamide, and piperidine derivatives, among others, have been investigated as gp120 antagonist candidates. Herein, we discuss the current state of research with respect to the design, synthesis and biological evaluation of oxalamide derivatives and five-membered heterocycles, namely, the pyrrole-containing small molecule as inhibitors of gp120 and HIV entry.

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

scholarly journals Structure-Based Virtual Screening and Biological Evaluation of Peptide Inhibitors for Polo-Box Domain

Molecules ◽  
2019 ◽  
Vol 25 (1) ◽  
pp. 107 ◽  
Author(s):  
Fang Yan ◽  
Guangmei Liu ◽  
Tingting Chen ◽  
Xiaochen Fu ◽  
Miao-Miao Niu
Keyword(s):  
Cell Cycle ◽  
Virtual Screening ◽  
Fold Increase ◽  
Pharmacophore Modeling ◽  
Biological Evaluation ◽  
Peptide Inhibitors ◽  
Regulatory Proteins ◽  
Competitive Binding Assay ◽  
M Phase ◽  
Cell Cycle Regulatory Proteins

The polo-box domain of polo-like kinase 1 (PLK1-PBD) is proved to have crucial roles in cell proliferation. Designing PLK1-PBD inhibitors is challenging due to their poor cellular penetration. In this study, we applied a virtual screening workflow based on a combination of structure-based pharmacophore modeling with molecular docking screening techniques, so as to discover potent PLK1-PBD peptide inhibitors. The resulting 9 virtual screening peptides showed affinities for PLK1-PBD in a competitive binding assay. In particular, peptide 5 exhibited an approximately 100-fold increase in inhibitory activity (IC50 = 70 nM), as compared with the control poloboxtide. Moreover, cell cycle experiments indicated that peptide 5 effectively inhibited the expression of p-Cdc25C and cell cycle regulatory proteins by affecting the function of PLK1-PBD, thereby inducing mitotic arrest at the G2/M phase. Overall, peptide 5 can serve as a potent lead for further investigation as PLK1-PBD inhibitors.

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