“Pelargonidin mediated selective activation of p53 and parp proteins in preventing food additive induced genotoxicity: an in vivo coupled in silico molecular docking study”

2021 ◽  
Vol 156 ◽  
pp. 105586
Author(s):  
Rishita Dey ◽  
Sisir Nandi ◽  
Asmita Samadder
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Food Additive ◽  
Molecular Docking Study ◽  
Selective Activation ◽  
In Silico Molecular Docking

scholarly journals Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico Molecular Docking and ADME Prediction of 4-Chlorophenyl Furfuran Derivatives bearing Pyrazole Moieties

2020 ◽  
Vol 32 (6) ◽  
pp. 1482-1490
Author(s):  
Manju Mathew ◽  
Raja Chinnamanayakar ◽  
Ezhilarasi Muthuvel Ramanathan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Adme Prediction ◽  
Antimicrobial Studies ◽  
In Silico Molecular Docking

A series of 1-(5-(5-(4-chlorophenyl)furan-2-yl)-4,5-dihyropyrazol-1-yl ethanone (5a-h) was synthesized through E-(3-(5-(4-chloro-phenyl)furan-2-yl)-1-phenylprop-2-en-1-one (3a-h) with hydrazine monohydrate and sodium acetate. Totally, eight compounds were synthesized and their structures were elucidated by infrared, 1H & 13C NMR, elemental analysis, antimicrobial studies, in silico molecular docking studies and also in silico ADME prediction. Antimicrobial studies of the synthesized compounds showed good to moderate activity against the all the stains compared with standard drugs. in silico Molecular docking study was carried out using bacterial protein and BC protein. Synthesized compounds (5a-h) showed good docking score compared with ciprofloxacin. Antimicrobial study was carried out for 4-chlorophenyl furfuran pyrazole derivatives (5a-h). The results of assessment of toxicities, drug likeness and drug score profiles of compounds (5a-j) are promising

In Silico Molecular Docking Study of Repensine and Bentysrepinine against HBV DNA Polymerase

2015 ◽  
Vol 7 (1) ◽  
pp. 39-44 ◽  
Author(s):  
Fan-cui Meng ◽  
Wei-ren Xu ◽  
Ya-zhuo Li ◽  
Zheng-ming Huang ◽  
Guang-yi Liang ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Dna Polymerase ◽  
In Silico ◽  
Docking Study ◽  
Hbv Dna ◽  
Molecular Docking Study ◽  
In Silico Molecular Docking

scholarly journals Antilymphoma Effect of Incomptine A: In Vivo, In Silico, and Toxicological Studies

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6646
Author(s):  
Fernando Calzada ◽  
Elihú Bautista ◽  
Sergio Hidalgo-Figueroa ◽  
Normand García-Hernández ◽  
Elizabeth Barbosa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Acute Toxicity ◽  
In Silico ◽  
Docking Study ◽  
Positive Control ◽  
Oral Toxicity ◽  
Molecular Docking Study ◽  
Toxicological Studies ◽  
Species Production

Incomptine A (IA) is a sesquiterpene lactone isolated from Decachaeta incompta that induces apoptosis, reactive oxygen species production, and a differential protein expression on the U-937 (diffuse histiocytic lymphoma) cell line. In this work, the antitumor potential of IA was investigated on Balb/c mice inoculated with U-937 cells and through the brine shrimp lethality (BSL) test. Furthermore, IA was subjected to molecular docking study using as targets proteins associated with processes of cancer as apoptosis, oxidative stress, and glycolytic metabolism. In addition to determining the potential toxicity of IA in human, its acute toxicity was performed in mice. Results reveals that IA showed high antilymphoma activity and BSL with an EC50 of 2.4 mg/kg and LC50 16.7 µg/mL, respectively. The molecular docking study revealed that IA has strong interaction on all targets used. In the acute oral toxicity, IA had a LD50 of 149 mg/kg. The results showed that the activities of IA including antilymphoma activity, BSL, acute toxicity, and in silico interactions were close to the methotrexate, an anticancer drug used as positive control. These findings suggest that IA may serve as a candidate for the development of a new drug to combat lymphoma.

scholarly journals Comparative Study of Piper sylvaticum Roxb. Leaves and Stems for Anxiolytic and Antioxidant Properties Through In Vivo, In Vitro, and In Silico Approaches

Biomedicines ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 68 ◽  
Author(s):  
Md. Adnan ◽  
Md. Nazim Uddin Chy ◽  
A.T.M. Mostafa Kamal ◽  
Md Obyedul Kalam Azad ◽  
Kazi Asfak Ahmed Chowdhury ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Antioxidant Activities ◽  
Antioxidant Properties ◽  
Reducing Power ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Dose Dependent

Piper sylvaticum Roxb. is traditionally used by the indigenous people of tropical and subtropical countries like Bangladesh, India, and China for relieving the common cold or a variety of chronic diseases, such as asthma, chronic coughing, piles, rheumatic pain, headaches, wounds, tuberculosis, indigestion, and dyspepsia. This study tested anxiolytic and antioxidant activities by in vivo, in vitro, and in silico experiments for the metabolites extracted (methanol) from the leaves and stems of P. sylvaticum (MEPSL and MEPSS). During the anxiolytic evaluation analyzed by elevated plus maze and hole board tests, MEPSL and MEPSS (200 and 400 mg/kg, body weight) exhibited a significant and dose-dependent reduction of anxiety-like behavior in mice. Similarly, mice treated with MEPSL and MEPSS demonstrated dose-dependent increases in locomotion and CNS simulative effects in open field test. In addition, both extracts (MEPSL and MEPSS) also showed moderate antioxidant activities in DPPH scavenging and ferric reducing power assays compared to the standard, ascorbic acid. In parallel, previously isolated bioactive compounds from this plant were documented and subjected to a molecular docking study to correlate them with the pharmacological outcomes. The selected four major phytocompounds displayed favorable binding affinities to potassium channel and xanthine oxidoreductase enzyme targets in molecular docking experiments. Overall, P. sylvaticum is bioactive, as is evident through experimental and computational analysis. Further experiments are necessary to evaluate purified novel compounds for the clinical evaluation.

Synthesis, characterization, in silico molecular docking study and biological evaluation of a 5-(phenylthio) pyrazole based polyhydroquinoline core moiety

2017 ◽  
Vol 41 (19) ◽  
pp. 10686-10694 ◽  
Author(s):  
Nirav H. Sapariya ◽  
Beena K. Vaghasiya ◽  
Rahul P. Thummar ◽  
Ronak D. Kamani ◽  
Kirit H. Patel ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Combinatorial Library ◽  
Docking Study ◽  
Biological Evaluation ◽  
Molecular Docking Study ◽  
Cyclocondensation Reaction ◽  
In Silico Molecular Docking

A combinatorial library of polyhydroquinoline scaffolds is successfully attempted by multicomponent cyclocondensation reaction.

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