Design, Synthesis, Cytotoxic Screening and Molecular Docking Studies of Novel Hybrid Thiosemicarbazone Derivatives as Anticancer Agents

2021 ◽  
Author(s):  
Faten Zahran Mohammed ◽  
Youstina William Rizzk ◽  
Ibrahim Mohey El-Deen ◽  
Ahmed A. E. Mourad ◽  
Mohammed El Behery
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

Design, Synthesis, Evaluation and Molecular Docking Studies of Novel Triazole Linked 1,4‐Dihydropyridine‐isatin Scaffolds as Potent Anticancer Agents

2021 ◽  
Vol 6 (4) ◽  
pp. 717-725
Author(s):  
Nidhi Deswal ◽  
Ankita Shrivastava ◽  
Md. Summon Hossain ◽  
Parveen Gahlyan ◽  
Rashim Bawa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

Design, Synthesis, Evaluation and Molecular Docking Studies of 1,6‐Bis‐triazole‐Linked α ‐Galactoside Derivatives as Potential Anticancer Agents

2021 ◽  
Vol 6 (31) ◽  
pp. 8052-8057
Author(s):  
Suksamran Chaidam ◽  
Natthiya Saehlim ◽  
Kanoknetr Suksen ◽  
Arthit Chairoungdua ◽  
Rungnapha Saeeng
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Design Synthesis ◽  
Molecular Docking Studies

scholarly journals Chiral Pyridine-3,5-bis- (L-phenylalaninyl-L-leucinyl) Schiff Base Peptides as Potential Anticancer Agents: Design, Synthesis, and Molecular Docking Studies Targeting Lactate Dehydrogenase-A

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1096
Author(s):  
Abd El-Galil E. Amr ◽  
Randa E. Abdel Mageid ◽  
Mohamed El-Naggar ◽  
Ahmed M. Naglah ◽  
Eman S. Nossier ◽  
...  
Keyword(s):  
Schiff Base ◽  
Molecular Docking ◽  
Lactate Dehydrogenase ◽  
Schiff Bases ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Carcinoma Cells ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Mcf 7

A series of branched tetrapeptide Schiff bases 3–6 were designed and synthesized from corresponding tetrapeptide hydrazide 2 as a starting material.In vitroevaluation of the synthesized compounds 4–6 against breast MCF-7 carcinoma cells identified their excellent anticancer potency, with IC50 ranging from 8.12 ± 0.14 to 17.55 ± 0.27 μM in comparison with the references, cisplatin and milaplatin (IC50= 13.34 ± 0.11and 18.43 ± 0.13 μM, respectively). Furthermore, all derivatives demonstrated promising activity upon evaluation of theirin vitroandin vivosuppression of p53 ubiquitination and inhibition assessment for LDHA kinase. Finally, molecular docking studies were performed to predict the possible binding features of the potent derivatives within the ATP pocket of LDHA in an attempt to get a lead for developing a more potent LDHA inhibitor with anti-proliferative potency.

scholarly journals Design, Synthesis and Molecular Modelling Studies of 1-Methyl-3-(4-Substituted phenyl-1,3- thiazol-2-yl)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-ones as Potent Anticancer Agents

2020 ◽  
Vol 32 (12) ◽  
pp. 3067-3074
Author(s):  
Nizamuddin Nagaladinne ◽  
Abdul Ahad Hindustan ◽  
Devanna Nayakanti
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
Docking Studies ◽  
Biologically Active ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Synthetic Accessibility ◽  
Molecular Modelling Studies ◽  
Modelling Studies ◽  
Adme Properties

The present study involves the design, synthesis, characterization and molecular docking studies of biologically active quinazolin-4-ones, which were synthesized by condensing 2-amino-4-substituted phenylthiazole with N-methylbenzoxazin-4-one. The N-methylbenzoxazin-4-one and 2-amino-4- substituted phenylthiazole were synthesized from N-methylanthranilic acid and substituted ketones, respectively. The ADME properties determined the synthetic accessibility of quinazolin-4-ones by in silico Swiss ADME. The colorectal anticancer screening was done by using cell HT-29 human colorectal adenocarcinoma based on molecular docking studies on 3GC7-the structure of p38alpha in complex with dihydroquinazolinone. Finally, compounds 5Dh8, 5DF6, 5Db2 and 5Di9 exhibited better activity at a concentration < 10 μg/mL when compared to 5-fluorouracil. The ADME properties revealed that all the compounds were within the range and docking studies showed the highest binding with glide score -7.19 and -7.027 Kcal/mol compared to the target protein -10.67 Kcal/mol.

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