scholarly journals Synthesis and Evaluation of Antileishmanial and Cytotoxic Activity of Benzothiopyrane Derivatives

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 800
Author(s):  
Cristian Ortiz ◽  
Fernando Echeverri ◽  
Sara Robledo ◽  
Daniela Lanari ◽  
Massimo Curini ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
Active Compound ◽  
Structure Activity Relationship ◽  
Selectivity Index ◽  
Activity Relationship ◽  
Carboxyl Groups ◽  
Substitution Pattern ◽  
Active Compounds ◽  
Intracellular Amastigotes ◽  
Structure Activity

In continuation of our efforts to identify promising antileishmanial agents based on the chroman scaffold, we synthesized several substituted 2H-thiochroman derivatives, including thiochromenes, thichromanones and hydrazones substituted in C-2 or C-3 with carbonyl or carboxyl groups. Thirty-two compounds were thus obtained, characterized, and evaluated against intracellular amastigotes of Leishmania (V) panamensis. Twelve compounds were active, with EC50 values lower than 40 µM, but only four compounds displayed the highest antileishmanial activity, with EC50 values below 10 µM; these all compounds possess a good Selectivity Index > 2.6. Although two active compounds were thiochromenes, a clear structure-activity relationship was not detected since each active compound has a different substitution pattern.

scholarly journals Antioxidant, Cytotoxic, Genotoxic, and DNA-Protective Potential of 2,3-Substituted Quinazolinones: Structure—Activity Relationship Study

2021 ◽  
Vol 22 (2) ◽  
pp. 610
Author(s):  
Jana Hricovíniová ◽  
Zuzana Hricovíniová ◽  
Katarína Kozics
Keyword(s):  
Radical Scavenging ◽  
Reducing Power ◽  
Structure Activity Relationship ◽  
Dna Lesions ◽  
Activity Relationship ◽  
Antioxidant Compounds ◽  
Substitution Pattern ◽  
Structure Activity ◽  
Pharmacologically Active ◽  
Th 1

The evaluation of antioxidant compounds that counteract the mutagenic effects caused by the direct action of reactive oxygen species on DNA molecule is of considerable interest. Therefore, a series of 2,3-substituted quinazolinone derivatives (Q1–Q8) were investigated by different assays, and the relationship between their biological properties and chemical structure was examined. Genotoxicity and the potential DNA-protective effects of Q1–Q8 were evaluated by comet assay and DNA topology assay. Antioxidant activity was examined by DPPH-radical-scavenging, reducing-power, and total antioxidant status (TAS) assays. The cytotoxic effect of compounds was assessed in human renal epithelial cells (TH-1) and renal carcinoma cells (Caki-1) by MTT assay. Analysis of the structure–activity relationship disclosed significant differences in the activity depending on the substitution pattern. Derivatives Q5–Q8, bearing electron-donating moieties, were the most potent members of this series. Compounds were not genotoxic and considerably decreased the levels of DNA lesions induced by oxidants (H2O2, Fe2+ ions). Furthermore, compounds exhibited higher cytotoxicity in Caki-1 compared to that in TH-1 cells. Substantial antioxidant effect and DNA-protectivity along with the absence of genotoxicity suggested that the studied quinazolinones might represent potential model structures for the development of pharmacologically active agents.

scholarly journals Structural Features Defining NF-κB Inhibition by Lignan-Inspired Benzofurans and Benzothiophenes

Biomolecules ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 1131
Author(s):  
Toan Dao-Huy ◽  
Simone Latkolik ◽  
Julia Bräuer ◽  
Andreas Pfeil ◽  
Hermann Stuppner ◽  
...  
Keyword(s):  
Significant Influence ◽  
Inhibitory Activity ◽  
Structure Activity Relationship ◽  
Structural Features ◽  
Activity Relationship ◽  
Side Chain ◽  
Side Chains ◽  
Substitution Pattern ◽  
Structure Activity

A series of 2-arylbenzofurans and 2-arylbenzothiophenes was synthesized carrying three different side chains in position five. The synthesized compounds were tested for NF-κB inhibition to establish a structure activity relationship. It was found that both, the side chain in position five and the substitution pattern of the aryl moiety in position two have a significant influence on the inhibitory activity.

Pyrazole and imidazo[1,2-b]pyrazole Derivatives as New Potential Antituberculosis Agents

2019 ◽  
Vol 15 (1) ◽  
pp. 17-27 ◽  
Author(s):  
Elda Meta ◽  
Chiara Brullo ◽  
Michele Tonelli ◽  
Scott G. Franzblau ◽  
Yuehong Wang ◽  
...  
Keyword(s):  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Pyrazole Derivatives ◽  
Antitubercular Agents ◽  
Active Compounds ◽  
Protein Targets ◽  
Preliminary Screening ◽  
New Class ◽  
Structure Activity ◽  
Starting Point

Background: We screened a large library of differently decorated imidazo-pyrazole and pyrazole derivatives as possible new antitubercular agents and this preliminary screening showed that many compounds are able to totally inhibit Mycobacterium growth (>90 %). Among the most active compounds, we selected some new possible hits based on their similarities and, at the same time, on their novelty with respect to the pipeline drugs. </P><P> Methods: In order to increase the potency and obtain more information about structure-activity relationship (SAR), we designed and synthesized three new series of compounds (2a–e, 3a–e, and 4a–l). Conclusion: Performed tests confirmed that both new pyrazoles and imidazo-pyrazoles could represent a new starting point to obtain more potent compounds and further work is now underway to identify the protein targets of this new class of anti-TB agents.

Synthesis and Antineoplastic Activity of Quinoline Derivatives

2008 ◽  
Vol 61 (7) ◽  
pp. 531 ◽  
Author(s):  
Qiang Zhou ◽  
Jing Hou ◽  
Huamin Li ◽  
Li Cui ◽  
Han Jia ◽  
...  
Keyword(s):  
Cytotoxic Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Structure Activity Relationship ◽  
Biological Evaluation ◽  
Antineoplastic Activity ◽  
Activity Relationship ◽  
Quinoline Derivatives ◽  
Structure Activity ◽  
Relationship Of

Designed as a new series of molecules that contain the quinoline substructure, several 11H-indolo[3.2-c]quinoline derivatives were synthesized and subjected to biological evaluation. Several compounds were found to exhibit cytotoxic activity against the growth of colon (HTC-8), liver (BEL-7402), gastric (BCG-823), pulmonary gland (A549), and ovary (A2780) cancer cell lines. The structure–activity relationship of these compounds is discussed.

Cytotoxic activity of five limonoids from Meliae cortex and their structure-activity relationship

2012 ◽  
Vol 10 (3) ◽  
pp. 238-240 ◽  
Author(s):  
Zhi-Peng DENG ◽  
Shao-Chao LIU ◽  
Shu-Xiang CUI ◽  
Ling ZHOU ◽  
Qing-Qiang YAO
Keyword(s):  
Cytotoxic Activity ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Structure Activity

scholarly journals Quantitative Structure Activity Relationship of New Isatin Analogues for Design New Compounds as Anti-breast Cancer

2019 ◽  
pp. 1-16
Author(s):  
Soghra Khabnadideh ◽  
Razieh Sabet ◽  
Hasti Pour Naghz ◽  
Masoumeh Divar
Keyword(s):  
Breast Cancer ◽  
Cytotoxic Activity ◽  
Structural Parameters ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Chemotherapeutic Agents ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Relationship Analysis ◽  
Structure Activity

Breast cancer is the most common diagnosed cancer and the leading cause of related death in woman across the world. Nowadays, there are many effective chemotherapeutic agents used in the treatment of breast cancer, however due to the high side effects of these drugs, there is still an urgent need to develop new drugs for battle the disease. Computational chemistry is unique method in drug discovery which reduce cost. In this study 105 molecules were subjected to quantitative structure-activity relationship analysis to find the structure requirements for ligand binding. Then their structures were drowning in Hyperchem and also optimized, the structural invariants used in this study were those obtained from whole molecular structures: by both hyperchem and dragon. Four chemometrics method including MLR, FA-MLR, PCR and GA-PLS were employed to make connection between structural parameters and cytotoxic effects. GA-PLS showed Chemical, Topological, Randic molecular, Charge, 3D-Morse, Functional, Atom-centeredindices to be the most significant parameters on cytotoxic activity. The result of FA-MLR analysis revealed the effects of Chemical, Atom-centered, Galvez and Functional on the cytotoxic activity too. A comparison between the different statistical methods employed indicated that GA-PLS represented superior results and it could explain and predict 72% and 80% variances in the PIC50 data, respectively.

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