Design and Synthesis of Novel Pyrimidine/Hexahydroquinazoline-Fused Pyrazolo[3,4-b]Pyridine Derivatives, Their Biological Evaluation and Docking Studies#

2019 ◽  
Vol 4 (1) ◽  
pp. 138-144 ◽  
Author(s):  
Mahajan Anuja Pradeep ◽  
Nagiri Ravi Kumar ◽  
Desireddy Krishna Swaroop ◽  
Narra Srikanth Reddy ◽  
Kanugala Sirisha ◽  
...  
Keyword(s):  
Docking Studies ◽  
Biological Evaluation ◽  
Pyridine Derivatives ◽  
Design And Synthesis

Griseofulvin Derivatives: Synthesis, Molecular Docking and Biological Evaluation

2019 ◽  
Vol 19 (13) ◽  
pp. 1145-1161 ◽  
Author(s):  
Victor Kartsev ◽  
Athina Geronikaki ◽  
Anthi Petrou ◽  
Boris Lichitsky ◽  
Marina Kostic ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Antifungal Activity ◽  
Organic Synthesis ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Design And Synthesis ◽  
Microdilution Method ◽  
New Compounds ◽  
Better Than

Background:Griseofulvin - a mold metabolite produced by Penisilium griseofulvum is known as an antifungal drug.Objective:Thus, the goal of this paper is the design and synthesis of new griseofulvin derivatives and evaluation of their antifungal activity.Methods:Forty-two new compounds were synthesized using classical methods of organic synthesis and evaluated for their antimicrobial activity by microdilution method.Results:All forty-two new compounds exhibited very good activity against eight tested micromycetes with MIC ranging from 0.0075-0.055 mg/ml and MFC from 0.02-024 mg/ml. All compounds exhibited better activity than reference drugs ketoconazole (7-42 times) and bifonazole (3-16 fold). The most promising was compound 15. The most sensitive fungal was found to be T. viride, while the most resistant, as was expected, was A. fumigatus. It should be mentioned that most of compounds exhibited better activity than griseofulvin.:The molecular docking studies revealed that the most active compound have the same hydrophobic and H-bonding interactions with Thr276 residue observed for griseofulvin forming 3 hydrogen bonds while griseofulvin only one. In general, the molecular docking results coincide with experimental.Conclusion:Forty-two giseofulvin derivatives were designed, synthesized and evaluated for antimicrobial activity. These derivatives revealed good antifungal activity, better than reference drugs ketoconazole, bifonazole, and griseofulvin as well.

scholarly journals DESIGN AND SYNTHESIS OF NOVEL IMIDAZO[1,2-A]PYRIDINE DERIVATIVES AND THEIR ANTI-BACTERIAL ACTIVITY

2018 ◽  
Vol 11 (8) ◽  
pp. 252 ◽  
Author(s):  
Pushpalatha Budumuru ◽  
Srinivasarao Golagani ◽  
Venkata Siva Satyanaryana Kantamreddi
Keyword(s):  
Antibacterial Activity ◽  
Dna Gyrase ◽  
Docking Studies ◽  
Beta Subunit ◽  
Diffusion Method ◽  
Pyridine Derivatives ◽  
Standard Drug ◽  
Mass Spectral ◽  
Design And Synthesis ◽  
Relationship Of

Objective: The present study aims to synthesize a novel derivatives of Imidazo[1,2-a]pyridines and the compounds were evaluated for their antibacterial activity.Methods: A series of newly synthesized compounds were characterized by 1H-nuclear magnetic resonance (NMR), 13C-NMR, Fourier transform infrared, mass spectral analysis, and screened for their antibacterial activity by disc diffusion method. Molecular docking studies were performed with a bacterial beta subunit of DNA gyrase using Auto Dock 4.2.6, and the docked conformations were analyzed using visual molecular dynamics.Results: The structural activity relationship of the synthesized imidazo[1,2-a]pyridine derivatives was studied against Gram-positive and Gram-negative bacteria. Among the synthesized compounds N-benzyl-4-((2-(6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridin-3-yl) acetamido)methyl) benzamide (9a) are possessing high activity against Bacillus subtilis. The zone of inhibition produced by the compound 9a is wider than that of remaining compounds used in this study.Conclusion: The synthesized compounds exhibited good antibacterial activity in comparison with standard drug streptomycin. This suggests that the compound 9a and its analogs are exerting their activity by probably inhibiting bacterial beta subunit of DNA gyrase.

scholarly journals Exploring the effectiveness of novel benzimidazoles as CB2 ligands: synthesis, biological evaluation, molecular docking studies and ADMET prediction

MedChemComm ◽  
2018 ◽  
Vol 9 (12) ◽  
pp. 2045-2054 ◽  
Author(s):  
Michele Tonelli ◽  
Elena Cichero ◽  
Alì Mokhtar Mahmoud ◽  
Alessandro Rabbito ◽  
Bruno Tasso ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Molecular Docking Studies ◽  
Design And Synthesis

Herein we continued our previous work on the development of CB2 ligands, reporting the design and synthesis of a series of benzimidazole-containing derivatives that were explored as selective CB2 ligands.

Synthesis, Biological Evaluation and Docking Studies of Functionalized Pyrrolo[3,4‐ b ]pyridine Derivatives

2021 ◽  
Vol 6 (9) ◽  
pp. 2323-2334
Author(s):  
Saigal ◽  
Younes S. A. Ghanem ◽  
Amad Uddin ◽  
Sarfaraz Khan ◽  
Mohammad Abid ◽  
...  
Keyword(s):  
Docking Studies ◽  
Biological Evaluation ◽  
Pyridine Derivatives

scholarly journals Novel quercetin and apigenin-acetamide derivatives: design, synthesis, characterization, biological evaluation and molecular docking studies

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 25046-25058
Author(s):  
Daniel Isika ◽  
Mustafa Çeşme ◽  
Francis J. Osonga ◽  
Omowunmi A. Sadik
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Design Synthesis ◽  
Molecular Docking Studies ◽  
Design And Synthesis

The interaction of new molecules obtained by the design and synthesis of flavonoid derivatives by molecular docking with DNA.

scholarly journals Design and synthesis of diazine-based panobinostat analogues for HDAC8 inhibition

2020 ◽  
Vol 16 ◽  
pp. 628-637 ◽  
Author(s):  
Sivaraman Balasubramaniam ◽  
Sajith Vijayan ◽  
Liam V Goldman ◽  
Xavier A May ◽  
Kyra Dodson ◽  
...  
Keyword(s):  
Histone Deacetylase ◽  
Histone Deacetylase Inhibitors ◽  
Computational Analysis ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Design Strategies ◽  
Design Synthesis ◽  
Therapeutic Applications ◽  
Future Design ◽  
Design And Synthesis

Guided by computational analysis, herein we report the design, synthesis and evaluation of four novel diazine-based histone deacetylase inhibitors (HDACis). The targets of interest (TOI) are analogues of panobinostat, one of the most potent and versatile HDACi reported. By simply replacing the phenyl core of panobinostat with that of a diazine derivative, docking studies against HDAC2 and HDAC8 revealed that the four analogues exhibit inhibition activities comparable to that of panobinostat. Multistep syntheses afforded the visualized targets TOI1, TOI2, TOI3-rev and TOI4 whose biological evaluation confirmed the strength of HDAC8 inhibition with TOI4 displaying the greatest efficacy at varying concentrations. The results of this study lay the foundation for future design strategies toward more potent HDACis for HDAC8 isozymes and further therapeutic applications for neuroblastoma.

scholarly journals Design and Synthesis of New Thiophene/Thieno[2,3-d]pyrimidines along with Their Cytotoxic Biological Evaluation as Tyrosine Kinase Inhibitors in Addition to Their Apoptotic and Autophagic Induction

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 123
Author(s):  
Elshaymaa I. Elmongy ◽  
Nashwah G. M. Attallah ◽  
Najla Altwaijry ◽  
Manal Mubarak AlKahtani ◽  
Hanan Ali Henidi
Keyword(s):  
Inhibitory Activity ◽  
Kinase Inhibitors ◽  
Apoptotic Cell ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Significant Inhibition ◽  
Design And Synthesis ◽  
Kinase Inhibitory Activity ◽  
Ht 29 ◽  
Mcf 7

This work describes the synthesis and anticancer activity against kinase enzymes of newly designed thiophene and thieno[2,3-d]pyrimidine derivatives, along with their potential to activate autophagic and apoptotic cell death in cancer cells. The designed compounds were scanned for their affinity for kinases. The results were promising with affinity ranges from 46.7% to 13.3%. Molecular docking studies were performed, and the compounds were then screened for their antiproliferative effects. Interestingly, compounds 8 and 5 resulted in higher cytotoxic effects than the reference standard against MCF-7 and HepG-2. The compounds were evaluated for their induction of apoptosis and/or necrosis on HT-29 and HepG-2. Three compounds induced significant early apoptosis compared to untreated control HT-29 cells, and four derivatives were more significant compared to untreated HepG-2 cells. We further investigated the effect of four compounds on the autophagy process within HT-29, HepG-2, and MCF-7 cells with flow cytometry. Similar to the apoptosis results, compound 5 showed the highest autophagic induction among all compounds. The potential inhibitory activity of the synthesized compounds on kinases was assessed. Screened compounds showed inhibition activity ranging from 41.4% to 83.5%. Compounds recorded significant inhibition were further investigated for their specific FLT3 kinase inhibitory activity. Noticeably, Compound 5 exhibited the highest inhibitory activity against FLT3.

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