scholarly journals 2-Amino-4-arylthiazole Derivatives as Anti-giardial Agents: Synthesis, Biological Evaluation and QSAR Studies

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Raul Mocelo-Castell ◽  
Carlos Villanueva-Novelo ◽  
David Cáceres-Castillo ◽  
Ruben M. Carballo ◽  
Ramiro F. Quijano-Quiñones ◽  
...  
Keyword(s):  
Positive Control ◽  
Biological Evaluation ◽  
Toxicity Tests ◽  
Data Set ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Modified Method ◽  
Acute Toxicity Tests ◽  
Low Toxicity

AbstractA series of seven 2-amino-4-arylthiazoles were prepared following Hantzsch’s modified method under microwave irradiation. A set of 50 derivatives was obtained and the in vitro activity against Giardia intestinalis was evaluated. The results on the biological activity revealed that, in general, the N-(5-bromo-4-aryl-thiazol-2-yl)-acetamide scaffold showed high bioactivity. In particular, compounds 6e (IC50 = 0.39 μM) and 6b (IC50 = 0.87 μM) were found to be more potent than the positive control metronidazole. Citoxicity and acute toxicity tests performed showed low toxicity and high selectivity of the most active compounds (6e SI = 139, 6b SI = 52.3). A QSAR analysis was applied to a data set of 37 obtained 2-amino-4-arylthiazoles derivatives and the best model described a strongly correlation between the anti-giardiasic activity and molecular descriptors as E2M, RDF115m, F10, MATS6v, and Hypnotic-80, with high statistical quality. This finding indicates that N-substituted aminothiazole scaffold should be investigated for the development of highly selective anti-giardial agent.

Synthesis and Biological Evaluation of Novel 4-Phenylaminobenzofuro[2,3-d]pyrimidine Derivatives

2020 ◽  
Vol 42 (4) ◽  
pp. 564-564
Author(s):  
Ju liu Ju liu ◽  
Jun Li Jun Li ◽  
Jian tao Shi Jian tao Shi ◽  
Jie Li Jie Li ◽  
Xue chen Hao Xue chen Hao ◽  
...  
Keyword(s):  
Cell Lines ◽  
A549 Cells ◽  
Positive Control ◽  
Biological Evaluation ◽  
Dependent Manner ◽  
Pyrimidine Derivatives ◽  
Concentration Dependent Manner ◽  
Ic50 Value ◽  
Synthesis And Biological Evaluation

A series of novel 4-phenylaminobenzofuro[2,3-d]pyrimidine derivatives had been prepared and assessed for their in vitro antiproliferative activities against three lung cancer cell lines (A549, H460 and H1975). The bioassay results showed most of the designed compounds exhibited potential antiproliferation activities. Among them, compound 8f exhibited remarkable inhibitory activity against A549 and H460 cell lines with IC50 value of 2.54 μM and 2.68 μM, respectively, which was comparable to that of the positive control sorafenib (IC50 = 2.69 μM for A549 and 3.71 μM for H460). AO/EB staining suggests that compound 8f could induce apoptosis in A549 cells. Furthermore, cell cycle analyses show that compound 8f increased G0/G1 A549 cells arrest in a concentration-dependent manner. The preliminary structure-activity relationships (SARs) studies indicated that mono-electron-withdrawing groups (mono-EWGs) on the phenyl ring are positive on the antitumor activity.

scholarly journals BIOLOGICAL EVALUATION, QSAR AND MOLECULAR MODELING STUDIES OF 2,4-DICHLOROBENZOIC ACID DERIVATIVES AS ANTIMICROBIAL AGENTS

2019 ◽  
pp. 98-105
Author(s):  
SAMRIDHI THAKRAL ◽  
VIKRAMJEET SINGH
Keyword(s):  
Molecular Modeling ◽  
Antimicrobial Agents ◽  
Structural Characteristics ◽  
Docking Simulation ◽  
Biological Evaluation ◽  
Dilution Method ◽  
Bacterial Strains ◽  
Qsar Studies ◽  
Antimicrobial Potential

Objective: The aim of this study was to evaluate 2,4-dichlorobenzoic acid derivatives as antimicrobial agents through in vitro, QSAR and molecular docking studies. Methods: The compounds were subjected to in vitro antimicrobial screening by test tube dilution method and the structural characteristics governing the antimicrobial potential were studied using QSAR methodology. These compounds were also screened for docking simulation to find out binding confirmation of reported compounds with PDB 1aj0 and 5fsa using AutoDock tools and discovery studio. Results: The antimicrobial evaluation data indicated that compounds 13 and 18 were found to be the most effective against all the bacterial strains and Aspergillus niger while compounds 1 and 14 exhibited more antifungal potential against Candida albicans. QSAR studies confirmed the role of molar refractivity and Balaban index (J) as controlling parameters for antimicrobial potential. Molecular modeling study revealed that compounds interact with the active site of PDB by hydrophobic, hydrogen bonding, and Van der Wall interactions. Conclusion: These test compounds were identified as potent candidates for the control of microbial strains tested, and structural relationship with activity may provide valuable information for further design and synthesis of compounds with antimicrobial potential.

scholarly journals Novel coumarin-6-sulfonamides as apoptotic anti-proliferative agents: synthesis, in vitro biological evaluation, and QSAR studies

2018 ◽  
Vol 33 (1) ◽  
pp. 1095-1107 ◽  
Author(s):  
Ahmed Sabt ◽  
Omaima M. Abdelhafez ◽  
Radwan S. El-Haggar ◽  
Hassan M. F. Madkour ◽  
Wagdy M. Eldehna ◽  
...  
Keyword(s):  
Biological Evaluation ◽  
Qsar Studies ◽  
Coumarin 6

scholarly journals Clavanin A Improves Outcome of Complications from Different Bacterial Infections

2014 ◽  
Vol 59 (3) ◽  
pp. 1620-1626 ◽  
Author(s):  
Osmar N. Silva ◽  
Isabel C. M. Fensterseifer ◽  
Elaine A. Rodrigues ◽  
Hortência H. S. Holanda ◽  
Natasha R. F. Novaes ◽  
...  
Keyword(s):  
Mammalian Cells ◽  
Bacterial Infections ◽  
Multidrug Resistant ◽  
Toxicity Tests ◽  
Cytotoxic Activities ◽  
Content Type ◽  
Wound Model ◽  
Acute Toxicity Tests

ABSTRACTThe rapid increase in the incidence of multidrug-resistant infections today has led to enormous interest in antimicrobial peptides (AMPs) as suitable compounds for developing unusual antibiotics. In this study, clavanin A, an antimicrobial peptide previously isolated from the marine tunicateStyela clava, was selected as a purposeful molecule that could be used in controlling infection and further synthesized. Clavanin A wasin vitroevaluated againstStaphylococcus aureusandEscherichia colias well as toward L929 mouse fibroblasts and skin primary cells (SPCs). Moreover, this peptide was challenged here in anin vivowound and sepsis model, and the immune response was also analyzed. Despite displaying clearin vitroantimicrobial activity toward Gram-positive and -negative bacteria, clavanin A showed no cytotoxic activities against mammalian cells, and in acute toxicity tests, no adverse reaction was observed at any of the concentrations. Moreover, clavanin A significantly reduced theS. aureusCFU in an experimental wound model. This peptide also reduced the mortality of mice infected withE. coliandS. aureusby 80% compared with that of control animals (treated with phosphate-buffered saline [PBS]): these data suggest that clavanin A prevents the start of sepsis and thereby reduces mortality. These data suggest that clavanin A is an AMP that could improve the development of novel peptide-based strategies for the treatment of wound and sepsis infections.

Synthesis, 2D-QSAR Studies and Biological Evaluation of Quinazoline Derivatives as Potent Anti-Trypanosoma cruzi Agents

2019 ◽  
Vol 15 (3) ◽  
pp. 265-276 ◽  
Author(s):  
Mariela Bollini ◽  
Ana M. Bruno ◽  
María E. Niño ◽  
Juan J. Casal ◽  
Leandro D. Sasiambarrena ◽  
...  
Keyword(s):  
Trypanosoma Cruzi ◽  
Chagas Disease ◽  
Chronic Phase ◽  
Biological Evaluation ◽  
Significant Activity ◽  
Qsar Studies ◽  
2D Qsar ◽  
Starting Point ◽  
Quinazoline Derivatives

Background: Chagas disease affects about 7 million people worldwide. Only two drugs are currently available for the treatment for this parasite disease, namely, benznidazol (Bzn) and nifurtimox (Nfx). Both drugs have limited curative power in the chronic phase of the disease. Therefore, continuous research is an urgent need so as to discover novel therapeutic alternatives. Objective: The development of safer and more efficient therapeutic anti-T. cruzi drugs continues to be a major goal in trypanocidal chemotherapy. Method: Synthesis, 2D-QSAR and drug-like physicochemical properties of a set of quinazolinone and quinazoline derivatives were studied as trypanocidal agents. All compounds were screened in vitro against Trypanosoma cruzi (Tulahuen strain, Tul 2 stock) epimastigotes and bloodstream trypomastigotes. Results: Out of 34 compounds synthesized and tested, six compounds (5a, 5b, 9b, 9h, 13f and 13p) displayed significant activity against both epimastigotes and tripomastigotes, without exerting toxicity on Vero cells. Conclusion: The antiprotozoal activity of these quinazolinone and quinazoline derivatives represents an interesting starting point for a medicinal chemistry program aiming at the development of novel chemotherapies for Chagas disease.

scholarly journals Evaluation of Alkaloids Isolated from Ruta graveolens as Photosynthesis Inhibitors

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2693 ◽  
Author(s):  
Olívia Sampaio ◽  
Lucas Vieira ◽  
Barbara Bellete ◽  
Beatriz King-Diaz ◽  
Blas Lotina-Hennsen ◽  
...  
Keyword(s):  
Plant Growth ◽  
Positive Control ◽  
Ruta Graveolens ◽  
New Class ◽  
Energy Transfers ◽  
Low Toxicity ◽  
Further Development ◽  
Interesting Alternative

Eight alkaloids (1–8) were isolated from Ruta graveolens, and their herbicide activities were evaluated through in vitro, semivivo, and in vivo assays. The most relevant results were observed for Compounds 5 and 6–8 at 150 μM, which decreased dry biomass by 20% and 23%, respectively. These are significant results since they presented similar values with the positive control, commercial herbicide 3-(3,4-dichlorophenyl)-1,1-dimethylurea (DCMU). Based on the performed assays, Compound 5 (graveoline) is classified as an electron-transport inhibitor during the light phase of photosynthesis, as well as a plant-growth regulator. On the other hand, Compounds 6–8 inhibited electron and energy transfers, and are also plant-growth inhibitors. These phytotoxic behaviors based on acridone and quinolone alkaloids may serve as a valuable tool in the further development of a new class of herbicides since natural products represent an interesting alternative to replace commercial herbicides, potentially due their low toxicity.

Design, Syntheses and Biological Evaluation of 5-Fluoroindolin-2-One Derivatives with Urea Linkage

2013 ◽  
Vol 634-638 ◽  
pp. 926-929
Author(s):  
Bao Hua Zou ◽  
Zheng Fang ◽  
Zhao Yang ◽  
Kai Guo
Keyword(s):  
Antitumor Activity ◽  
1H Nmr ◽  
Elemental Analysis ◽  
Positive Control ◽  
Biological Evaluation ◽  
Antitumor Activities ◽  
Mtt Method ◽  
Antitumor Bioactivity ◽  
Better Than

Nine 5-fluoroindolin-2-one derivatives with urea linkage were designed and synthesized. The obtained structures were identified by 1H NMR, MS and elemental analysis. In vitro evaluation of antitumor bioactivity was performed by MTT method. Most of synthesized compounds showed antitumor activities, especially, compounds 6e and 6f, which were better than or equal to the antitumor activity of positive control.

scholarly journals Molecular docking, molecular dynamics simulation, biological evaluation and 2D QSAR analysis of flavonoids from Syzygium alternifolium as potent anti-Helicobacter pylori agents

RSC Advances ◽  
2017 ◽  
Vol 7 (30) ◽  
pp. 18277-18292 ◽  
Author(s):  
Tirumalasetty Muni Chandra Babu ◽  
Sivarathri Siva Rajesh ◽  
Baki Vijaya Bhaskar ◽  
Savita Devi ◽  
Aluru Rammohan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Helicobacter Pylori ◽  
Biological Evaluation ◽  
Dynamics Simulation ◽  
Computational Approaches ◽  
Qsar Analysis ◽  
Inhibitory Activities ◽  
Urease Inhibitory ◽  
Syzygium Alternifolium

The present study was carried out with the specific aim to evaluate anti-Helicobacter pylori(Hp) and urease inhibitory activities of three flavonoids from Syzygium alternifolium through thein vitroand bio-computational approaches.

QSAR Studies on Ant Malarial Activity of Diverse Set of Compounds for D6 Strain of P. falciparum

2015 ◽  
Vol 6 (2) ◽  
Author(s):  
D. Thakur ◽  
Vandana Khatod ◽  
C. D. Asthana ◽  
S. Thakur
Keyword(s):  
Organic Compounds ◽  
Antimalarial Activity ◽  
Parametric Models ◽  
In Vitro Testing ◽  
Not Given ◽  
Data Set ◽  
Qsar Studies ◽  
Different Sources

Malaria spread by sporozoa of p.falciperum and is well known as an infectious lethal disease. Sometimes it causes death if the medicine is not given in time. Only a limited number of drugs can now prevent and cure malaria. For in vitro testing the clones D6 & NF54 of p. felciperum are most often used.These are resistant to present drugs like mefloquine. The data set based on the D6 strains consisting of 57 organic compounds was collected from different sources and their antimalarial activity is predicted by taking different parametric models.

ATP Synthase Inhibitors as Anti-tubercular Agents: QSAR Studies in Novel Substituted Quinolines

2020 ◽  
Vol 20 (29) ◽  
pp. 2723-2734
Author(s):  
Anil K. Saxena ◽  
Muneer Alam
Keyword(s):  
Atp Synthase ◽  
Antitubercular Activity ◽  
Pharmacophore Modeling ◽  
World Health ◽  
Data Set ◽  
Antitubercular Drugs ◽  
Qsar Analysis ◽  
Qsar Studies ◽  
Substituted Quinolines ◽  
Qsar Models

Background: Tuberculosis (TB) is a major infectious disease caused by Mycobacterium Tuberculosis. As per the World Health Organization (WHO) report of 2019, there were 1.5 million deaths in the year 2018, mainly because of multi- and extensively drug-resistant tuberculosis (MDR & XDR-TB). Among several antitubercular drugs in clinical trials, bedaquiline (TMC207) is a highly promising drug that was approved by the FDA in 2012 and marketed in 2016 for the treatment of multidrug resistant TB in combination with other drugs. Bedaquiline acts on mycobacterial ATP synthase and is highly effective in replicating as well as on dormant mycobacteria. Several series of substituted quinolines have been reported with their antitubercular and ATP synthase inhibitory activity. Methods: To understand the role of physicochemical parameters like hydrophobicity, electronic and steric factors in eliciting the biological response, the Quantitative structure-activity relationship (QSAR) studies have been carried out using the computed parameters as independent variable and activity (-log IC50/MIC) as the dependent variable. Results: The developed QSAR models in terms of positively contributing Molar Refractivity (MR) and negatively contributing Partition Coefficient (PC) and Connolly Molecular Area (CMA) parameters have high predictivity as also shown on external data set and the mean value of the computed 3D parameters of enantiomers may be used in QSAR analysis for racemic compounds. Conclusion: These results are also substantiated by pharmacophore modeling. The similar dependence of antitubercular activity against whole-cell M.Tb.H37Rv on MR and CMA suggests ATP synthase as the main target for antitubercular activity and the QSAR models may be useful in the identification of novel antitubercular agents.

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