Synthesis of chiral core based triazole dendrimers with m-terphenyl surface unit and their antibacterial studies

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41778-41783 ◽  
Author(s):  
Ayyavu Thirunarayanan ◽  
Sebastian Raja ◽  
Gunasekaran Mohanraj ◽  
Perumal Rajakumar
Keyword(s):  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Shigella Dysenteriae ◽  
Molecular Docking Studies ◽  
Antibacterial Studies ◽  
Surface Unit

Antibacterial activity against Shigella dysenteriae, Staphylococcus aureus and Serratia marcescen was studied with S-BINOL based triazole dendrimers 1, 2 and 3 with m-terphenyl surface units. Supported by molecular docking studies, the activity dendrimer 2 was comparable to that of streptomycin.

scholarly journals Antibacterial Activity and Molecular Docking Studies of a Selected Series of Hydroxy-3-arylcoumarins

Molecules ◽  
2019 ◽  
Vol 24 (15) ◽  
pp. 2815 ◽  
Author(s):  
Pisano ◽  
Kumar ◽  
Medda ◽  
Gatto ◽  
Pal ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Structural Features ◽  
Docking Studies ◽  
Trna Synthetase ◽  
Hydroxyl Groups ◽  
Bacterial Strains ◽  
Active Compounds ◽  
Molecular Docking Studies

Antibiotic resistance is one of the main public health concerns of this century. This resistance is also associated with oxidative stress, which could contribute to the selection of resistant bacterial strains. Bearing this in mind, and considering that flavonoid compounds are well known for displaying both activities, we investigated a series of hydroxy-3-arylcoumarins with structural features of flavonoids for their antibacterial activity against different bacterial strains. Active compounds showed selectivity against the studied Gram-positive bacteria compared to Gram-negative bacteria. 5,7-Dihydroxy-3-phenylcoumarin (compound 8) displayed the best antibacterial activity against Staphylococcus aureus and Bacillus cereus with minimum inhibitory concentrations (MICs) of 11 g/mL, followed by Staphylococcus aureus (MRSA strain) and Listeria monocytogenes with MICs of 22 and 44 g/mL, respectively. Moreover, molecular docking studies performed on the most active compounds against Staphylococcus aureus tyrosyl-tRNA synthetase and topoisomerase II DNA gyrase revealed the potential binding mode of the ligands to the site of the appropriate targets. Preliminary structure–activity relationship studies showed that the antibacterial activity can be modulated by the presence of the 3-phenyl ring and by the position of the hydroxyl groups at the coumarin scaffold.

Synthesis, characterization and molecular docking studies on some new N-substituted 2-phenylpyrido[2,3-d]pyrimidine derivatives

2021 ◽  
pp. 3846-3854
Author(s):  
Vivek B. Panchabhai ◽  
Santosh R. Butle ◽  
Parag G. Ingole
Keyword(s):  
Crystal Structure ◽  
Antibacterial Activity ◽  
Molecular Docking ◽  
Active Site ◽  
Docking Studies ◽  
Biotin Carboxylase ◽  
Active Site Residues ◽  
Pyrimidine Derivatives ◽  
Molecular Docking Studies ◽  
Novel Scaffold

We report a novel scaffold of N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives with potent antibacterial activity by targeting this biotin carboxylase enzyme. The series of eighteen N-substituted 2-phenylpyrido(2,3-d)pyrimidine derivatives were synthesized, characterized and further molecular docking studied to determine the mode of binding and energy changes with the crystal structure of biotin carboxylase (PDB ID: 2V58) was employed as the receptor with compounds 6a-r as ligands. The results obtained from the simulation were obtained in the form of dock score; these values represent the minimum energies. Compounds 6d, 6l, 6n, 6o, 6r and 6i showed formation of hydrogen bonds with the active site residues and van Der Walls interactions with the biotin carboxylase enzyme in their molecular docking studies. This compound can be studied further and developed into a potential antibacterial lead molecule.

scholarly journals Synthesis, Characterization, Biological Screening, ADME and Molecular Docking Studies of 2-Phenyl Quinoline-4-Carboxamide Derivatives

2020 ◽  
Vol 32 (5) ◽  
pp. 1151-1157 ◽  
Author(s):  
P. Raghurama Shetty ◽  
G. Shivaraja ◽  
G. Krishnaswamy ◽  
K. Pruthviraj ◽  
Vivek Chandra Mohan ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
In Silico ◽  
Active Sites ◽  
Docking Studies ◽  
Spectrometric Analysis ◽  
Molecular Docking Studies ◽  
In Vitro Investigation

In this work, some 2-phenyl quinoline-4-carboxamide derivatives (5a-j) were synthesized via base catalyzed Pfitzinger reaction of isatin and acetophenone followed by C-N coupling reaction using POCl3 and assessed them for their in vitro antimicrobial and anticancer activity. The structure of newly synthesized compound were established by FT-IR, 1H & 13C NMR and Mass spectrometric analysis. The synthesized carboxamides were subjected to preliminary in vitro antibacterial activity as well as for antifungal activity. Results of antibacterial activity were compared with standard antibacterial (ciprofloxocin) and antifungal (fluconozole). Among the tested compounds, 5d, 5f and 5h exhibited promising activity with zone of inhibition ranging from 10 to 25 mm. Further, the anticancer activity determined using MTT assay against two cancer cell lines. Compounds 5b, 5d, 5f and 5h showed good anticancer activity among all the other derivatives. In order to correlate the in vitro results, in silico ADME and Molecular docking studies were carried out for (5a-j). ADME properties results showed that all the compounds obey rule of Five rule except 5a, 5e and 5g compound. Molecular docking studies of the synthesized compounds showed good binding affinity through hydrogen bond interactions with key residues on active sites as well as neighboring residues within the active site of chosen target proteins viz. antibacterial, antifungal and anticancer. Comparison of both results of in silico as well as in vitro investigation suggests that the synthesized compounds may act as potential antimicrobial as well as anticancer agents.

Synthesis and antibacterial activity of some novel piperazinophanes with an intraannular ester functionality

2016 ◽  
Vol 40 (11) ◽  
pp. 9494-9499 ◽  
Author(s):  
Sivasamy Selvarani ◽  
Perumal Rajakumar
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Multicomponent Reaction ◽  
Docking Studies ◽  
Molecular Docking Studies

Ester based 1 : 1 and 2 : 2 oligomeric piperazinophanes were synthesized using a multicomponent reaction (MCR) technique and assessed for their antibacterial activity and further supported by molecular docking studies.

scholarly journals Antibacterial activity and molecular docking studies of series hydroxyxanthone

2020 ◽  
Author(s):  
E. Yuanita ◽  
I. M. Sudarma ◽  
N. M. Sudewiningsih ◽  
J. Syahri ◽  
N. K. T. Dharmayani ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies
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