scholarly journals Synthesis, characterization, antimicrobial activity and molecular docking studies of combined pyrazol-barbituric acid pharmacophores

2016 ◽  
Vol 15 (10) ◽  
pp. 2197 ◽  
Author(s):  
Assem Barakat ◽  
Bandar M. Al-Qahtani ◽  
Abdullah M. Al-Majid ◽  
M. Ali Mohammed Rafi Shaik ◽  
Mohamed H.M. Al-Agamy ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Barbituric Acid ◽  
Docking Studies ◽  
Molecular Docking Studies

TiO2-SO42- Catalyzed Synthesis and Antimicrobial Activity / Molecular Docking Studies of β-Indolylnitroalkanes

2016 ◽  
Vol 19 (4) ◽  
pp. 290-297 ◽  
Author(s):  
Sarva Santhisudha ◽  
Soora Harinath Jayaprakash ◽  
Gundluru Mohan ◽  
Yellapu Nanda Kumar ◽  
Vaithiyanathan Suganthi ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

Green Synthesis, Biological Activity Evaluation, and Molecular Docking Studies of Aryl Alkylidene 2, 4-thiazolidinedione and Rhodanine Derivatives as Antimicrobial Agents

2020 ◽  
Vol 22 (10) ◽  
pp. 716-727
Author(s):  
Malihe Akhavan ◽  
Naser Foroughifar ◽  
Hoda Pasdar ◽  
Ahmadreza Bekhradnia
Keyword(s):  
Antimicrobial Activity ◽  
Free Energy ◽  
Molecular Docking ◽  
Heterocyclic Compounds ◽  
Antimicrobial Agents ◽  
Binding Free Energy ◽  
Docking Studies ◽  
Solvent Free ◽  
Gram Negative ◽  
Molecular Docking Studies

Aim and Objective: The magic scaffolds rhodanine and thiazolidine are very important heterocyclic compounds in drug design and discovery. Those are important heterocyclic compounds that have attracted a great deal of attention due to the fact that they exhibit a variety of bioactivities including antibacterial, antifungal, antiviral, antimalarial, and anti-inflammatory activities. These agents often exhibit selective toxicity. The goal of this study was molecular docking, green and solvent-free efficient synthesis of a new series of hetero/aromatic substituted rhodanine and thiazolidine analogues and then investigation of their antimicrobial activity. Materials and Methods: To a mixture of TZD or rhodanine (1 mmol) in the presence of ionic liquid ChCl/urea, various aldehyde (1 mmol) was added. After completion of the reaction, obtained crude compound was collected by filtration and products were recrystallized from ethanol. The binding-free energy between all synthesized compounds with 3EEJ protein (C. glabrata enzyme) were obtained by molecular docking studies. These compounds were evaluated using microdilution method against (ATCC 6538) and (ATCC 12228) Gram-negative, (ATCC 8739) and (ATCC 9027) as Gram-positive and (ATCC 1012), (ATCC 339), C. (ATCC 1057), (ATCC 503), (ATCC 340) and (ATCC 194) as fungi. Results: All of the acceptable products were determined by 1H NMR, 13C NMR, Mas and FT-IR spectroscopy. The binding-free energy between compounds 10a and 10b with 3EEJ protein were found to be -8.08 kcal/mol and -8.15 kcal/mol, respectively. These compounds having a heteroaromatic ring attached to the TZD or rhodanine core showed excellent antimicrobial activity with MIC values of 0.25-8 μg/mL (compound 10a) and 0.5-16 μg/mL (compound 10b) against the most tested fungi strains, Gram-positive and Gram-negative bacteria. Conclusion: A convenient and rapid method has been developed for the synthesis of rhodanine and thiazolidine-2,4-dione (TZD) derivatives as efficient antimicrobial agents using a Deep Eutectic Ionic Liquids (DEILs) choline chloride urea under solvent-free condition. Among the newly synthesized compounds, (Z)-5-((quinoxalin-3-yl) methylene) thiazolidine-2, 4-dione (10a) and (Z)- 5- ((quinoxalin-3-yl) methylene)-2-thioxothiazolidin-one (10b) exerted the promising effect and these compounds can be considered to be further probed as inhibitors of cgDHFR enzyme.

Structures, antimicrobial activity, DNA interaction and molecular docking studies of sulfamethoxazolyl-azo-acetylacetone and its nickel(II) complex

Polyhedron ◽  
2015 ◽  
Vol 99 ◽  
pp. 77-86 ◽  
Author(s):  
Dipankar Das ◽  
Nilima Sahu ◽  
Sudipa Mondal ◽  
Suman Roy ◽  
Paramita Dutta ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Dna Interaction ◽  
Docking Studies ◽  
Molecular Docking Studies

Synthesis, antimicrobial activity and molecular docking studies of pyrano[2,3-d]pyrimidine formimidate derivatives

2015 ◽  
Vol 42 (4) ◽  
pp. 3763-3774 ◽  
Author(s):  
Kotaiah Yalagala ◽  
Suresh Maddila ◽  
Surjyakanta Rana ◽  
Surya Narayana Maddila ◽  
Sukesh Kalva ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals Synthesis, antimicrobial activity, urease inhibition and molecular docking studies of new proline linked thiourea derivatives

2020 ◽  
Vol 65 (9) ◽  
pp. 783-788
Author(s):  
Ahmad RAHEEL ◽  
◽  
Imtiaz-Ud DIN ◽  
Syed Hassan IFTIKHAR ◽  
Muhammad Babar TAJ ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Molecular Docking ◽  
Carboxylic Acids ◽  
Elemental Analysis ◽  
Binding Mode ◽  
Docking Studies ◽  
Urease Inhibition ◽  
Thiourea Derivatives ◽  
Molecular Docking Studies ◽  
Docking Simulations

A series of new thiourea based carboxylic acids (Ia-Ie) were synthesized and characterized by elemental analysis, FTIR and NMR (1 H and 13C) spectroscopy. They were preliminary bioassayed for their antibacterial, anifungal and urease inhibition activities. Molecular docking simulations were carried out to determine the probable binding mode of the synthesized compounds. The bioassay results showed that some of titled compounds exhibited encouraging results.

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