scholarly journals In Silico and In Vitro Studies for Benzimidazole Anthelmintics Repurposing as VEGFR-2 Antagonists: Novel Mebendazole-Loaded Mixed Micelles with Enhanced Dissolution and Anticancer Activity

ACS Omega ◽  
2021 ◽  
Author(s):  
Ayman Abo Elmaaty ◽  
Khaled M. Darwish ◽  
Amani Chrouda ◽  
Amira A. Boseila ◽  
Mohamed A. Tantawy ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Mixed Micelles ◽  
In Vitro Studies ◽  
Enhanced Dissolution ◽  
Benzimidazole Anthelmintics

scholarly journals Potential Anticancer Activity of Caesalpinia sappan Linn., in Silico and In Vitro Studies

2019 ◽  
Vol 4 (12) ◽  
pp. 96
Author(s):  
Suyatmi . ◽  
F Azzumar ◽  
R N Pesik ◽  
D Indarto
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
In Vitro Studies ◽  
Caesalpinia Sappan

.

Novel Spiro/non-Spiro Pyranopyrazoles: Eco-Friendly Synthesis, In-vitro Anticancer Activity, DNA Binding, and In-silico Docking Studies

2019 ◽  
Vol 15 (2) ◽  
pp. 257-267 ◽  
Author(s):  
Paritosh Shukla ◽  
Ashok Sharma ◽  
Leena Fageria ◽  
Rajdeep Chowdhury
Keyword(s):  
Anticancer Activity ◽  
Anticancer Agents ◽  
In Silico ◽  
Antimicrobial Agents ◽  
Docking Studies ◽  
Bioactive Molecules ◽  
Microwave Assisted Synthesis ◽  
Binding Affinities ◽  
In Silico Docking

Background: Cancer being a deadly disease, many reports of new chemical entities are available. Pyranopyrazole (PPZ) compounds have also been disclosed as bioactive molecules but mainly as antimicrobial agents. Based on one previous report and our interest in anticancer drug design, we decided to explore PPZs as anticancer agents. To the best of our knowledge, we found that a comprehensive study, involving synthesis, in-vitro biological activity determination, exploration of the mechanism of inhibition and finally in-silico docking studies, was missing in earlier reports. This is what the present study intends to accomplish. Methods: Ten spiro and eleven non-spiro PPZ molecules were synthesized by environment-friendly multicomponent reaction (MCR) strategy. After subjecting each of the newly synthesized molecules to Hep3b hepatocellular carcinoma cell lines assay, we selectively measured the Optical Density (OD) of the most active ones. Then, the compound exhibiting the best activity was docked against human CHK- 1 protein to get an insight into the binding affinities and a quick structure activity relationship (SAR) of the PPZs. Results: The two series of spiro and non-spiro PPZs were easily synthesized in high yields using microwave assisted synthesis and other methods. Among the synthesized compounds, most compounds showed moderate to good anticancer activity against the MTT assay. After performing the absorbance studies we found that the non-spiro molecules showed better apoptosis results and appeared to bind to DNA causing disruption in their structures. Finally, the docking results of compound 5h (having N,Ndimethylamino substituted moiety) clearly showed good binding affinities as predicted by our experimental findings. Conclusion: The paper describes a comprehensive synthesis, in-vitro and docking studies done on new PPZs. The newly synthesized series of spiro and non-spiro PPZs were found to possess antineoplasmic activity as evinced by the studies on hep3b cells. Also, the UV visible absorbance study gave clues to the possible binding of these molecules to the DNA. Docking studies corroborated well with the experimental results. Thus, these new molecules appear to be potential anticancer agents, but further studies are required to substantiate and elaborate on these findings.

scholarly journals Pomegranate Peel Extract Polyphenols Attenuate the SARS-CoV-2 S-glycoprotein Binding Ability to ACE2 Receptor: In Silico and In Vitro Studies

2021 ◽  
pp. 105145
Author(s):  
Relja Suručić ◽  
Maja Travar ◽  
Miroslav Petković ◽  
BiljanaTubić ◽  
Miloš P. Stojiljković ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Pomegranate Peel ◽  
Binding Ability ◽  
Pomegranate Peel Extract ◽  
Peel Extract

scholarly journals New nitric oxide-releasing indomethacin derivatives with 1,3-thiazolidine-4-one scaffold: Design, synthesis, in silico and in vitro studies

2021 ◽  
Vol 139 ◽  
pp. 111678
Author(s):  
Alexandru Sava ◽  
Frederic Buron ◽  
Sylvain Routier ◽  
Alina Panainte ◽  
Nela Bibire ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
In Silico ◽  
In Vitro Studies ◽  
Scaffold Design ◽  
Design Synthesis ◽  
Nitric Oxide Releasing

In silico and in vitro studies of isolated constituents from Callistemon citrinus leaves: Anti-microbial potential and inhibition of iNOS activity

2021 ◽  
Vol 186 ◽  
pp. 112745
Author(s):  
Ereny M. Abdelmalek ◽  
Fazila Zulfiqar ◽  
Mohamed A. Albadry ◽  
Shabana I. Khan ◽  
Kumudini M. Meepagala ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Inos Activity ◽  
Microbial Potential

New lactam-containing benzenesulfonamides: design, synthesis, and in silico and in vitro studies

2021 ◽  
Vol 70 (3) ◽  
pp. 479-486
Author(s):  
A. D. Shagina ◽  
E. P. Kramarova ◽  
D. V. Tarasenko ◽  
D. I. Gonchar ◽  
D. N. Lyakhman ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Design Synthesis

Synthesis, in vitro anticancer activity and in silico study of new disubstituted thiazolidinedione derivatives

2014 ◽  
Vol 23 (6) ◽  
pp. 3220-3226 ◽  
Author(s):  
Moacyr Jesus Barreto de Melo Rêgo ◽  
Marina Rocha Galdino-Pitta ◽  
Daniel Tarciso Martins Pereira ◽  
Juliana Cruz da Silva ◽  
Marcelo Montenegro Rabello ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
In Silico Study

scholarly journals In Silico and In Vitro Studies on the Protein-Protein Interactions between Brugia malayi Immunomodulatory Protein Calreticulin and Human C1q

PLoS ONE ◽  
2014 ◽  
Vol 9 (9) ◽  
pp. e106413 ◽  
Author(s):  
Sunita Yadav ◽  
Smita Gupta ◽  
Chandrabose Selvaraj ◽  
Pawan Kumar Doharey ◽  
Anita Verma ◽  
...  
Keyword(s):  
Protein Interactions ◽  
In Silico ◽  
Brugia Malayi ◽  
In Vitro Studies ◽  
Protein Protein Interactions ◽  
Immunomodulatory Protein

Synthesis, In Silico and In Vitro Studies of Potential Glucosamine‐6‐phosphate Synthase and Lanosterol‐14α‐demethylase Inhibitors

2018 ◽  
Vol 3 (42) ◽  
pp. 12001-12006
Author(s):  
Benjamin E. Ezema ◽  
Sunday N. Okafor ◽  
Sunday A. Agada ◽  
David I. Ugwu ◽  
Chidimma G. Ezema
Keyword(s):  
In Silico ◽  
In Vitro Studies ◽  
Phosphate Synthase
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