scholarly journals Synthesis, antibacterial activities, binding mode analysis and predictive ADME studies of novel 1-(aryl)-2-(1H-imidazol-1-yl)methanones

2020 ◽  
Vol 2 (02) ◽  
pp. 39-45
Author(s):  
Priyanka Chandra ◽  
Swastika Ganguly ◽  
Rajdeep Dey ◽  
Biswatrish Sarkar
Keyword(s):  
Antibacterial Activity ◽  
Spectral Analysis ◽  
Nmr Spectroscopy ◽  
Active Compound ◽  
Active Site ◽  
Antibacterial Property ◽  
Binding Mode ◽  
Antibacterial Activities ◽  
Mode Analysis ◽  
Benzoyl Chlorides

Introduction: In the present study a novel series of twelve 1-(aryl)-2-(1H-imidazol-1-yl)methanones 3(a-l) were synthesized and characterised by physicochemical and spectral analysis,viz. elemental analysis, IR spectroscopy, NMR spectroscopy. The antibacterial property of the compounds were examined, in order to develop new broad spectrum antibiotics. Methods: The compounds 3(a-l) were synthesised by reacting the corresponding 2-(aryl)-1H-imidazoles 2 with substituted benzoyl chlorides. Binding mode analysis of the most active compound was carried out. Predictive ADME studies were carried out for all the compounds. Results and Discussions: Among the synthesized compounds, (2-(3-nitrophenyl) (2,4-dichlorophenyl) -1Himidazol-1-yl)methanone 3i exhibited highest antibacterial activity. Binding mode analysis of the highest active compound was carried out in the active site of glucosamine-6-phosphate synthase (2VF5).

Synthesis, cytotoxic and urease inhibitory activities of some novel isatin-derived bis-Schiff bases and their copper(ii) complexes

MedChemComm ◽  
2016 ◽  
Vol 7 (5) ◽  
pp. 914-923 ◽  
Author(s):  
Humayun Pervez ◽  
Maqbool Ahmad ◽  
Sumera Zaib ◽  
Muhammad Yaqub ◽  
Muhammad Moazzam Naseer ◽  
...  
Keyword(s):  
Schiff Bases ◽  
Active Compound ◽  
Active Site ◽  
Binding Mode ◽  
Jack Bean Urease ◽  
Jack Bean ◽  
Inhibitory Activities ◽  
Urease Inhibitory

The putative binding mode of the most active compound 3b in the active site of Jack bean urease.

scholarly journals Synthesis and Antibacterial Study of Aspirin-Chalcone Derivatives

1970 ◽  
Vol 3 (1) ◽  
pp. 52-57
Author(s):  
Zainab Ngaini ◽  
Doris Ho Ai Hui ◽  
Hasnain Hussain ◽  
Wan Sharifatun Handayani Wan Zulkiplee ◽  
Meng Guan Tay ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Antibacterial Activity ◽  
Nmr Spectroscopy ◽  
13C Nmr ◽  
13C Nmr Spectroscopy ◽  
Antibacterial Activities ◽  
1H And 13C Nmr ◽  
Antibacterial Study ◽  
E Coli ◽  
Chalcone Derivatives

The chemistry of aspirin and chalcone derivatives has been extensively studied and developed as one of thepharmaceutically important molecules. In this study, new aspirin-chalcone derivatives have been successfullysynthesized and characterized via FTIR, 1H and 13C NMR spectroscopy. The antibacterial activities ofsynthesized compounds were investigated towards Escherichia coli ATCC 8739 via turbidimetric kineticmethod. The newly synthesized aspirin-chalcone derivatives, however showed poor antibacterial activityagainst E. coli ATCC 8739 at the concentration of 50, 80 and 100 ppm. The effect of the molecular structureof the synthesized compounds on the antibacterial activity is discussed.

Synthesis, Antibacterial Activity and Molecular Docking of Phospholidinones in Stigmastane Series

2019 ◽  
Vol 15 (3) ◽  
pp. 259-264 ◽  
Author(s):  
Azhar U. Khan ◽  
Mahboob Alam ◽  
Soonheum Park ◽  
Poonam Dwivedi ◽  
Sunil K. Sharma ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Active Site ◽  
Docking Study ◽  
Binding Mode ◽  
Eukaryotic Cell ◽  
Amino Acid Residues ◽  
Phosphorous Oxychloride ◽  
Living Organisms ◽  
Semi Solid

<P>Introduction: Steroid compounds are widely distributed in nature throughout scientific history. Living organisms such as animals and vegetables have steroids that show a significant effect on their vital activities. Sterols are key components of all eukaryotic cell membranes. Methods: Steroidal compounds; 3β-oxo-[1’,3’,2’-oxathiaphos-phalidine-2’-one] stigmast-5-ene and 3β- oxo[1`,3`,2`-dioxaphosphalidine-2`-one]-stigmast-5-ene were successfully prepared using easily accessible 3β-hydroxy stigmast-5-ene with phosphorous oxychloride (POCl3), 2- mercaptoethanol/ethylene glycol and triethylamine (Et3N) in dry diethyl ether. Products were obtained in semi-solid state and characterized using physicochemical techniques. Results: The results of the bioassay showed that the synthesized compound containing the sulfur atom had antibacterial activity. Molecular docking was also done in order to show in silico antibacterial activity and to make out the probable binding mode of compound with the amino acid residues of protein. Conclusion: The results of the docking study showed that synthesized compound 2 had minimal binding energy with substantial affinity for the active site.</P>

High throughput virtual screening based discovery of dengue protease inhibitor

2017 ◽  
Vol 4 (3) ◽  
pp. 35-40
Author(s):  
Sounak Bagchi ◽  
Uzma Alia ◽  
Faiz Mohammad ◽  
Mohd Usman Mohd Siddique
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Protease Inhibitor ◽  
Protease Inhibitors ◽  
High Throughput ◽  
Active Site ◽  
Binding Mode ◽  
Mode Analysis ◽  
Active Site Residues ◽  
High Throughput Virtual Screening

High throughput virtual screening (HTVS) has been proved a successful tool for getting LEADs in drug design and discovery. In an attempt to design new Dengue protease inhibitors, we performed HTVS using Zinc13 database containing 13,195,609 drug-like molecules. ZINC42678127 was identified as potential HIT against Dengue protease. It’s shape and electrostatic complimentary was found to be 0.608 and 0.078, respectively. Qikprop analysis of the compound complied with the Rule of Five (Ro5) and other drug- likeliness properties. Binding mode analysis of docked conformer of ZINC42678127, displayed favorable interaction with the active site residues of DENV protease. The identified HIT has a potential to become a LEAD against Dengue protease.

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

2019 ◽  
Author(s):  
David Wright ◽  
Fouad Husseini ◽  
Shunzhou Wan ◽  
Christophe Meyer ◽  
Herman Van Vlijmen ◽  
...  
Keyword(s):  
Free Energy ◽  
Surface Area ◽  
Binding Free Energy ◽  
Normal Mode Analysis ◽  
Binding Mode ◽  
Accessible Surface Area ◽  
Solvent Accessible Surface Area ◽  
Mode Analysis ◽  
Energy Calculation ◽  
Accessible Surface

<div>Here, we evaluate the performance of our range of ensemble simulation based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) for use in fragment based drug design scenarios. ESMACS is designed to generate reproducible binding affinity predictions from the widely used molecular mechanics Poisson-Boltzmann surface area (MMPBSA) approach. We study ligands designed to target two binding pockets in the lactate dehydogenase A target protein, which vary in size, charge and binding mode. When comparing to experimental results, we obtain excellent statistical rankings across this highly diverse set of ligands. In addition, we investigate three approaches to account for entropic contributions not captured by standard MMPBSA calculations: (1) normal mode analysis, (2) weighted solvent accessible surface area (WSAS) and (3) variational entropy. </div>

Antioxidant and Antibacterial Activities of Artemisia herba-alba Asso Essential Oil from Middle Atlas, Morocco

2018 ◽  
Vol 16 (S1) ◽  
pp. S48-S54
Author(s):  
Y. Ez zoubi ◽  
S. Lairini ◽  
A. Farah ◽  
K. Taghzouti ◽  
A. El Ouali Lalami
Keyword(s):  
Antibacterial Activity ◽  
Essential Oil ◽  
Foodborne Pathogens ◽  
Food Systems ◽  
Antibacterial Activities ◽  
Culture Collection ◽  
Bornyl Acetate ◽  
Bacterial Strains ◽  
Disk Diffusion Assay ◽  
Different Strains

The purpose of this study was to determine the chemical composition and to evaluate the antioxidant and antibacterial effects of the Moroccan Artemisia herba-alba Asso essential oil against foodborne pathogens. The essential oil of Artemisia herba-alba was analyzed by gas chromatography coupled with mass spectroscopy. The antibacterial activity was assessed against three bacterial strains isolated from foodstuff and three bacterial strains referenced by the ATCC (American Type Culture Collection) using the disk diffusion assay and the macrodilution method. The antioxidant activity was evaluated using the DPPH (2, 2-diphenyl-1- picrylhydrazyl) method. The fourteen compounds of the Artemisia herba-alba essential oil were identified; the main components were identified as β-thujone, chrysanthenone, α-terpineol, α-thujone, α-pinene, and bornyl acetate. The results of the antibacterial activity obtained showed a sensitivity of the different strains to Artemisia herba-alba essential oil with an inhibition diameter of 8.50 to 17.00 mm. Concerning the MICs (minimum inhibitory concentrations), the essential oil exhibited much higher antibacterial activity with MIC values of 2.5 μl/ml against Bacillus subtilis ATCC and Lactobacillus sp. The essential oil was found to be active by inhibiting free radicals with an IC50 (concentration of an inhibitor where the response is reduced by half) value of 2.9 μg/ml. These results indicate the possible use of the essential oil on food systems as an effective inhibitor of foodborne pathogens, as a natural antioxidant, and for potential pharmaceutical applications. However, further research is needed in order to determine the toxicity, antibacterial, and antioxidant effects in edible products.

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