scholarly journals VirtualToxLab™ - In silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report

ALTEX ◽  
2009 ◽  
pp. 167-176 ◽  
Author(s):  
Angelo Vedani
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Progress Report ◽  
In Silico Prediction ◽  
Endocrine Disrupting

In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models

2019 ◽  
Vol 59 (3) ◽  
pp. 973-982 ◽  
Author(s):  
Lixia Sun ◽  
Hongbin Yang ◽  
Yingchun Cai ◽  
Weihua Li ◽  
Guixia Liu ◽  
...  
Keyword(s):  
In Silico ◽  
Endocrine Disrupting Chemicals ◽  
In Silico Prediction ◽  
Endocrine Disrupting

Design, Synthesis and In Vitro Evaluation of Novel Anti-HIV 3-Pyrazol-3- yl-Pyridin-2-One Analogs

2019 ◽  
Vol 15 (5) ◽  
pp. 561-570 ◽  
Author(s):  
Sanjay Kumar ◽  
Shiv Gupta ◽  
Shraddha Gaikwad ◽  
Leila F. Abadi ◽  
Late K. K. Bhutani ◽  
...  
Keyword(s):  
Natural Products ◽  
In Silico ◽  
Chemical Space ◽  
Therapeutic Index ◽  
In Silico Prediction ◽  
New Class ◽  
Ic50 Values ◽  
Anti Hiv ◽  
Hiv 1

Background: Natural products have shown potent anti-HIV activity, but some of these also possess toxicity. The pharmacophoric fragments of these natural products have scope of combination with other pharmacophoric fragment and derivatization to reduce toxicity and increase the potency. Combination of natural product fragments from different classes of anti–HIV compounds may lead to a new class of potent anti–HIV agents. Objective: Design, in silico prediction of drug-likeness, ADMET properties and synthesis of pyrazol– pyridones. Evaluation of the anti–HIV–1 activity of synthesized pyrazol–pyridones. Methods: Pyrazol–pyridones were designed by combining reported anti–HIV pharmacophoric fragments. Designed molecules were synthesized after in silico prediction of drug-likeness and ADMET properties. Compounds were evaluated for activity against HIV–1VB59 and HIV–1UG070. Results: QED value of designed pyrazol–pyridones was greater than the known drug zidovudine. The designed compounds were predicted to be noncarcinogenic and nonmutagenic in nature. Seventeen novel pyrazol–pyridones were synthesized with good yield. Compound 6q and 6l showed activity with IC50 values 6.14 µM and 15.34 µM against HIV–1VB59 and 16.21 µM and 18.21 µM against HIV–1UG070, respectively. Conclusion: Compound 6q was found to be most potent among the synthesized compounds with a therapeutic index of 54.31against HIV–1VB59. This is the first report of anti–HIV–1 activity of pyrazol–pyridone class of compounds. Although the anti–HIV–1 activity of these compounds is moderate, this study opens up a new class for exploration of chemical space for anti–HIV–1 activity.

In silico prediction of UV-Vis spectra for dereplication of natural products extracts

Planta Medica ◽  
2016 ◽  
Vol 81 (S 01) ◽  
pp. S1-S381
Author(s):  
C Audoin ◽  
G Cuvier ◽  
G Genta-Jouve
Keyword(s):  
Natural Products ◽  
In Silico ◽  
In Silico Prediction

Speciation of cultivated temperate and tropical Pleurotus species –an in silico prediction using conserved sequences

2019 ◽  
Vol 28 (1) ◽  
Author(s):  
Anupam Barh ◽  
V P Sharma ◽  
Shwet Kamal ◽  
Mahantesh Shirur ◽  
Sudheer Kumar Annepu ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Prediction ◽  
Conserved Sequences ◽  
Pleurotus Species

In-silico Analyses of Natural Products on Leishmania Enzyme Targets

2015 ◽  
Vol 15 (3) ◽  
pp. 253-269 ◽  
Author(s):  
L. Scotti ◽  
H. Ishiki ◽  
F.J.B. Mendonca ◽  
M.S. Silva ◽  
M.T. Scotti
Keyword(s):  
Natural Products ◽  
In Silico ◽  
In Silico Analyses
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