scholarly journals DFT Study and Antiparasitic Activity of Some Azo Dyes Containing Uracil

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Nevin Süleymanoğlu ◽  
Pınar Kubaşık ◽  
Şahin Direkel

In this study, for the first time, molecular modeling and antiparasitic activity studies were carried out on some azo dyes containing uracil, 6-amino-5-[(4-nitrophenyl) diazenyl] pyrimidine-2,4 (1H, 3H)-dione (dye I) and 6-amino-5-[(4-bromophenyl) diazenyl] pyrimidin-2,4 (1H, 3H)-dione (dye II), which were resynthesized using the same method in the literature and whose molecular structures were confirmed using FTIR and 1H-NMR methods. In molecular modeling study, all calculations were performed using DFT/B3LYP/6-311++G(d,p) method. The molecular structures of the possible tautomeric forms of dyes I and II were optimized, and their molecular total energies were calculated in the gas phase and DMSO solvent. IR and 1H-NMR spectral data of the possible tautomeric forms of dyes were obtained, and theoretical spectral data were compared with experimental ones. The evaluations show that, for both dyes, the spectral data of the imine-diketo-hydrazone form, which has the lowest energy and is hence determined to be the most stable form, are in agreement with the experimental ones. In antiparasitic activity study, dyes I and II were tested for the first time against parasites Leishmania infantum, Leishmania major, Leishmania tropica promastigotes, and Trichomonas vaginalis trophozoites. In vitro antileishmanial activities against Leishmania promastigotes were tested by microdilution broth assay with Alamar Blue in RPMI 1640 medium, and in vitro trichomonacidal activities against Trichomonas vaginalis parasite were tested using TYM medium. In tests, antileishmanial and trichomonacidal effects were determined by comparing the obtained minimum inhibitory concentration (MIC) and minimum lethal concentration (MLC) values with those obtained for standard drugs (amphotericin B and metronidazole, respectively).

2019 ◽  
Vol 31 (9) ◽  
pp. 1895-1898
Author(s):  
Relangi Siva Subrahmanyam ◽  
Venkateswara Rao Anna

We report here an easy, efficient and green synthetic protocol for the (E)-1-aryl-3-(2-morpholinoquinolin-3-yl)prop-2-en-1-ones by the Claisen-Schmidt condensation of 2-morpholinoquinoline-3-carbaldehyde and different substituted acetophenones by using 1-butyl-3-methylimidazolium tetrafluoroborate (Bmim)BF4. The compounds were characterized by using 1H NMR, 13C NMR and mass spectral data and screened there in vitro antimicrobial activity against different bacterial and fungal organisms.


Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2301 ◽  
Author(s):  
Federica De Castro ◽  
Michele Benedetti ◽  
Giovanna Antonaci ◽  
Laura Del Coco ◽  
Sandra De Pascali ◽  
...  

The novel [Pt(O,O′-acac)(γ-acac)(DMS)], Ptac2S, Pt(II) complex has recently gained increasing attention as a potential anticancer agent for its pharmacological activity shown in different tumor cell lines, studied both in vitro and in vivo. The mechanism of action of Ptac2S, operating on non-genomic targets, is known to be very different from that of cis-[PtCl2(NH3)2], cisplatin, targeting nucleic acids. In this work, we evaluated the cytotoxicity of Ptac2S on the cisplatin resistant Epithelial Ovarian Carcinoma (EOC), SKOV-3 cells, by the MTT assay. A 1H-NMR metabolomic approach coupled with multivariate statistical analysis was used for the first time for Ptac2S to figure out the biological mechanisms of action of the complex. The metabolic variations of intracellular metabolites and the composition of the corresponding extracellular culture media were compared to those of cisplatin (cells were treated at the IC50 doses of both drugs). The reported comparative metabolomic analysis revealed a very different metabolic profile between Ptac2S and cisplatin treated samples, thus confirming the different mechanism of action of Ptac2S also in the Epithelial Ovarian Carcinoma (EOC), SKOV-3 cells line. In particular, higher levels of pyruvate were observed in Ptac2S treated, with respect to cisplatin treated, cells (in both aqueous and culture media). In addition, a very different lipid expression resulted after the exposure to the two drugs (Ptac2S and cisplatin). These results suggest a possible explanation for the Ptac2S ability to circumvent cisplatin resistance in SKOV-3 cells.


2013 ◽  
Vol 27 (2) ◽  
pp. 641-650 ◽  
Author(s):  
Farhad Ahmadi ◽  
Batool Jafari ◽  
Mehdi Rahimi-Nasrabadi ◽  
Sahar Ghasemi ◽  
Kumars Ghanbari

2020 ◽  
Vol 13 (1) ◽  
Author(s):  
Mirna Samara Dié Alves ◽  
Raquel Nascimento das Neves ◽  
Ângela Sena-Lopes ◽  
Micaela Domingues ◽  
Angela Maria Casaril ◽  
...  

2005 ◽  
Vol 70 (6) ◽  
pp. 807-815 ◽  
Author(s):  
K.M. Thakar ◽  
D.J. Paghdar ◽  
P.T. Chovatia ◽  
H.S. Joshi

The synthesis of a group of thiohydantoins and thiobarbiturates derived from 2-N-arylthiopyridocarbonyl-3,5-dichlorobenzo[b]thiophene is described. The structures of the new compounds are supported by IR, 1H-NMR and mass spectral data. These compounds were tested in vitro for their antimicrobial activities.


2021 ◽  
Vol 28 ◽  
Author(s):  
Esther Carrasco ◽  
Patricia Gomez-Gutierrez ◽  
Pedro M. Campos ◽  
Angel Messeguer ◽  
Juan Jesus Perez ◽  
...  

Introduction: In the quest for novel allosteric inhibitors of the p38 MAP kinase, we recently described the A-loop regulatory site, identified through molecular modeling studies together with the disclosure of a small molecule hit with a moderate inhibitory profile. Starting from this structure, we subsequently identified two additional hits with simpler molecular structures from an in silico screening study, using a substructure search in the SciFinder database. After corroboration of their inhibitory profile, analysis of their structures permitted to conclude about the suitability of the [1,2,5]oxadiazolo[3,4-b]pyrazine (furazano[3,4-b]pyrazine) scaffold for the development of potent A-loop regulatory site p38 MAP kinase inhibitors. Accordingly, we report the synthesis and pharmacological evaluation of a series of di-substituted analogs with a potent inhibitory profile of p38 MAP kinase, as shown by in vitro assays of their capability to inhibit IL-1β secretion in human monocyte-derived macrophages. Background: In the quest for novel allosteric inhibitors of the p38 MAP kinase, we recently described the A-loop regulatory site, identified through molecular modeling studies together with the disclosure of a small molecule hit with a moderate inhibitory profile. Objective: To find small molecule potent inhibitors of the p38 MAP kinase A-loop regulatory site. Methods: Starting from this structure, we subsequently identified two additional hits with simpler molecular structures from an in silico screening study, using a substructure search in the SciFinder database. After corroboration of their inhibitory profile, we carried out a hit-to-lead optimization process guided by molecular modeling using a [1,2,5]oxadiazolo[3,4-b]pyrazine (furazano[3,4-b]pyrazine) scaffold. Results: We report the synthesis and pharmacological evaluation of a series of di-substituted analogs with a potent inhibitory profile of p38 MAP kinase, as shown by in vitro assays of their capability to inhibit IL-1β secretion in human monocyte-derived macrophages. Conclusions: We describe in the present work a series of [1,2,5]oxadiazolo[3,4-b]pyrazine (furazano[3,4-b]pyrazine), potent inhibitors of IL-1β secretion in human monocyte-derived macrophages allosteric modulators of the p38 MAP kinase A-loop regulatory site.


2006 ◽  
Vol 51 (1) ◽  
Author(s):  
Alicia Gómez-Barrio ◽  
David Montero-Pereira ◽  
Juan Nogal-Ruiz ◽  
José Escario ◽  
Susana Muelas-Serrano ◽  
...  

AbstractA study of some antiparasitic properties of several homoallylamines and related tetrahydroquinolines and quinolines, previously described, was carried out using in vitro activity assays against the epimastigote form of Trypanosoma cruzi and against Trichomonas vaginalis. Unspecific cytotoxicity against murine macrophages was also studied. Although the antichagasic and trichomonacidal activities are not comparable to those of the standard drugs, nifurtimox and metronidazole, some of the compounds exhibit an interesting specific antiparasitic activity.


2020 ◽  
pp. 34-36

The present study targets the protozoan parasite Trichomonas vaginalis that causes a healthy problem among women and rarely among men, by the application of natural product or secondary metabolites extracted from the microalgae Hapalosiphon aureus for the first time in Iraq. methanol extract was explained high activity in three concentration recording 100% of parasite death at 200 µg\ml of methanol extract in about two days while 150 and 100 µg\ml of extract reports activity against the parasite after fourand fivedays post treatment respectively. GC- Mass spectrum of the methanol extract has explain presence of the compound (2- deca - 3,d- dienyloxy) carbonyl benzeoic acid in about 13.28 % from the total composition of methanol extract of microalgae.


Author(s):  
Shalabh Sharma ◽  
Kuldeep K Saxena

Several molecules were synthesized like 8-ethoxy-4-methyl-2-amino-(3’-chloro-2’-oxo-4’-substitutedaryl-1’-azeti-dinyl)-quinolines 8-12 and 8-ethoxy-4-methyl-2-amino-(2’-substitutedaryl-4’-oxo-1’,3’-thiazolidin-3’-yl)quinolines 13-17 from 8-ethoxy-4-methyl-2-(substitutedarylidenylimino amino)-quinolines 3-7, and screened to evaluate their antibacterial activity against numerous strains of bacteria        in vitro. The structures of new compounds were established on the basis of their elemental analysis, IR, 1H-NMR and mass spectral data. The results showed that three compounds 10, 11 and 16 were found to exhibit promising antibacterial activity as compared to the standard drug amphicillin.   


BIBECHANA ◽  
2012 ◽  
Vol 8 ◽  
pp. 17-22
Author(s):  
AD Mishra

  Thiosemicarbazide of 6-chloro-2- aminobenzothiazole on cyclization with different aromatic carboxylic acids in Phosphorus oxychloride provided the corresponding 2-aryl-5-(6’-chloro-1’,3’-benzothiazole-2-yl-amino)-1,3,4-thiadiazoles 4a-j. The compounds are characterized by elemental analysis, IR and 1H NMR spectral data. All the compounds are evaluated in vitro for their antimicrobial activities against several fungal and bacterial strains and showed significant activities.Keywords: Aminobenzothiazole; 1, 3, 4- thiadiazole; antimicrobial; cyclizationDOI: http://dx.doi.org/10.3126/bibechana.v8i0.4766BIBECHANA 8 (2012) 17-22


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