scholarly journals Synthesis, DFT, Molecular docking Analysis and Antibacterial, Antioxidant Activities of tri-substituted pyrazoles

2021 ◽  
Vol 16 ◽  
pp. 1-7
Author(s):  
Golea Lynda
Keyword(s):  
Antibacterial Activity ◽  
Molecular Docking ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Moderate Activity ◽  
Hydrazine Derivative ◽  
13C Nmr Analysis

Pyrazole and its derivatives are contemplated crucial compounds in heterocyclic chemistry which are also used extensively in organic synthesis. These cycles are known for their biological and pharmacological activities. The present investigation is in the interest of some synthesized derivatives containing the pyrazole moieties. (5-Hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-pyridin-4-yl-methanone (1) and Furan-2-yl-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)-methanone (2) were synthesized by cyclocondensation of the 1,3-dicarbonyl with the hydrazine derivative with a simple and rapid approach to obtain substituted pyrazole. All structures of these compounds were elucidated by spectral (1H NMR and 13C NMR) analysis. The antibacterial activity of the synthesized compounds was screened against two Gram-positive and Gram-negative bacteria, and all of them displayed moderate activity. The radical scavenging activity of these compounds were evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH), the synthetic compounds showed moderate antioxidant activities. In addition, the results obtained from antibacterial activity were further explained with the help of DFT and molecular orbital calculations with a basis set 6-311+G (d, p). The synthesized compounds were docked with 6RKV enzymes with the use molecular docking tools and the docking results are explained all interactions amino acid residue of enzyme and compounds.

scholarly journals Antibacterial and Antioxidant Activities of Slender Amaranth Weed

2020 ◽  
Vol 38 ◽  
Author(s):  
M. AKBAR ◽  
I.N. SHERAZI ◽  
M.S. IQBAL ◽  
T. KHALIL ◽  
H.M. WAQAS
Keyword(s):  
Antioxidant Activity ◽  
Antibacterial Activity ◽  
Ethyl Acetate ◽  
Pseudomonas Syringae ◽  
Antioxidant Activities ◽  
Biological Activities ◽  
Radical Scavenging Activity ◽  
Bacterial Species ◽  
Radical Scavenging ◽  
Root Extract

ABSTRACT: In the present study, antibacterial and antioxidant [1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging activity] activities of a weed, slender amaranth (Amaranthus viridis L.) were investigated. Extracts of different plant parts were prepared in n-hexane, chloroform and ethyl acetate. Antibacterial activity was measured by using 100 mg mL-1 concentration extracts against 4 deadly phytopathogenic bacterial species viz. Pseudomonas syringae Van Hall, Ralstonia solanacearum Smith, Erwinia carotovora (Jones), Holland and Xanthomonas axonopodis Hasse. In antioxidants assays, 10, 20 and 30 mg mL-1 extracts were used keeping DPPH as control. In these bioassays, ethyl acetate fraction of A. viridis leaf exhibited the best antibacterial and antioxidants activity. Ethyl acetate leaf fraction showed the highest inhibition zone diameter (IZD) where it caused 21 mm IZD against P. syringae and 19 mm IZD against E. carotovora. This extract also showed 22, 52 and 84% antioxidant activity at 10, 20 and 30 mg mL-1 concentrations, respectively. Previously there is no report available that describes antibacterial activity of root extract of A. viridis against P. syringae. Moreover, antioxidant activity of stem and root extracts in n-hexane, chloroform and ethyl acetate was investigated first time in the world. It was concluded that the biological activities observed during the present investigation may be due to the presence of bioactive constituents that can be harnessed as natural antibacterials and antioxidants.

scholarly journals Synthesis, Molecular Docking and Radical Scavenging Activity of 1,2,4,5-Tetrasubstituted Imidazole Derivatives

2019 ◽  
Vol 31 (11) ◽  
pp. 2448-2452
Author(s):  
Somashekara Bhadrachar ◽  
Giriyapura R. Vijayakumar ◽  
Kittappa M. Mahadevan ◽  
Thippeswamy Basavaraja
Keyword(s):  
Molecular Docking ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Study ◽  
Ceric Ammonium Nitrate ◽  
Assay Method ◽  
Molecular Docking Study ◽  
Ft Ir ◽  
Free Radical Scavenging Assay

A series of 1,2,4,5-tetrasubstituted imidazoles (2a-g) were synthesized using 1,2-diketone, 1-naphthaldehyde, substituted aromatic amine and ammonium acetate in the presence of ceric ammonium nitrate as a catalyst. The synthesized compounds were characterized by FT-IR, 1H NMR, Mass spectra and explored for their antioxidant activity by DPPH free radical scavenging assay method. Among the synthesized compounds 2a, 2e and 2f exhibit good antioxidant activities. Molecular docking study was also been performed to know the possible interactions between the synthesized compound and antioxidant receptor 3MNG.

scholarly journals QSAR study of the DPPH· radical scavenging activity of coumarin derivatives and xanthine oxidase inhibition by molecular docking

2014 ◽  
Vol 12 (10) ◽  
pp. 1067-1080 ◽  
Author(s):  
Rodrigo Razo-Hernández ◽  
Kayim Pineda-Urbina ◽  
Marlene Velazco-Medel ◽  
Manuel Villanueva-García ◽  
M. Sumaya-Martínez ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Xanthine Oxidase ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Chemical Hardness ◽  
Coumarin Derivatives ◽  
Dpph Radical ◽  
Oxidase Inhibition ◽  
Xanthine Oxidase Inhibition

AbstractA Quantitative Structure-Activity Relationship (QSAR) of coumarins by genetic algorithms employing physicochemical, topological, lipophilic and electronic descriptors was performed. We have used experimental antioxidant activities of specific coumarin derivatives against the DPPH· radical molecule. Molecular descriptors such as Randic Path/Walk, hydrophilic factor and chemical hardness were selected to propose a mathematical model. We obtained a linear correlation with R2 = 96.65 and Q LOO2 = 93.14 values. The evaluation of the predictive ability of the model was performed by applying the Q ASYM2, $\hat r^2 $ and Δr m2 methods. Fukui functions were calculated here for coumarin derivatives in order to delve into the mechanics by which they work as primary antioxidants. We also investigated xanthine oxidase inhibition with these coumarins by molecular docking. Our results show that hydrophobic, electrostatic and hydrogen bond interactions are crucial in the inhibition of xanthine oxidase by coumarins.

scholarly journals Synthesis, antimicrobial, antioxidant, and ADMET studies of quinoline derivatives

2021 ◽  
Vol 12 (1) ◽  
pp. 37-44
Author(s):  
Santhosha Sangapurada Mahantheshappa ◽  
Harishkumar Shivanna ◽  
Nayak Devappa Satyanarayan
Keyword(s):  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Antimicrobial Properties ◽  
Fungal Species ◽  
Secondary Amines ◽  
Moderate Activity ◽  
Good Activity ◽  
Mass Spectral ◽  
In Silico Admet

The synthesis, antimicrobial, and antioxidant activities of new quinoline analogs were carried out with the aim to find possible hits/leads that can be taken up for future drug development. A series of 2-amino-N’-((2-chloroquinolin-3-yl)methylene)acetohydrazide derivatives (6a-h) have been synthesized by reacting 2-chloro-N’-((2-chloroquinolin-3-yl)methylene)acetohydrazide (5a) and N’-((6-bromo-2-chloroquinolin-3-yl)methylene)-2-chloroacetohydrazide (5b) with secondary amines (Morpholine, diethylamine, piperidine and 1-methylpiperazine). The characterization was achieved by FT-IR, 1H NMR, 13C NMR, and mass spectral analysis. The in silico ADMET studies of the synthesized molecules were analyzed for their drug likeliness and toxic properties. The ADMET study indicates that the synthesized compounds were found to be possessing reliable ADME properties and are nontoxic. The antimicrobial properties were tested against bacterial and fungal species with amoxicillin and fluconazole as standard drugs. The compounds 6a, 6c, 6e, and 6g exhibited good antibacterial potency against P. aeruginosa, and the compounds 6a, 6f, and 6h have shown good activity against E. coli with 1000 µg/mL. The compounds 6b, 6c, and 6e have moderate activity against fungal species C. oxysporum and the compounds 6c, 6e, 6f, 6g, and 6h have good activity against P. chrysogenum. Synthesized compounds were also tested for the DPPH· free radical scavenging activity to check the antioxidant potential, and the results revealed that the compounds 6a, 6b, 6c, and 6e have exhibited antioxidant potency than the remaining synthesized derivatives. The possible hits generated from biological activity could be taken for the generation of lead molecules for the drug discovery of antimicrobial and antioxidant entities from quinoline.

scholarly journals Screening of Antibacterial and Antioxidant Activity from the Soft Corals Sinularia sp. and Sarcophyton sp. Origin Palu Bay, Central Sulawesi, Indonesia

2019 ◽  
Vol 14 (2) ◽  
pp. 73
Author(s):  
Wendy Alexander Tanod ◽  
Didit Kustantio Dewanto ◽  
Samliok Ndobe ◽  
Putut Har Riyadi ◽  
Masteria Yunovilsa Putra
Keyword(s):  
Antioxidant Activity ◽  
Antibacterial Activity ◽  
Crude Extract ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Moderate Activity ◽  
Soft Corals ◽  
Strong Activity ◽  
E Coli ◽  
Central Sulawesi

This study aimed to evaluate the potential antibacterial and antioxidant activities of Sinulariasp. and Sarcophyton sp. from the Palu Bay, Central Sulawesi, Indonesia. Soft corals were identified as Sinulariasp. (SC1), Sinularia sp. (SC2), andSarcophytonsp. (SC3). Antibacterial activity was examined using agar diffusion well method. Antioxidant activity was measured by the DPPH radical scavenging method. The samples were macerated in MeOH: DCM. The crude extracts were partitioned with DCM, EtOAc, and BuOH. The crude extract of Sinulariasp. (SC2) showed a very strong antibacterial activity as it was able to inhibit the growth of Staphylococcus aureusand Escherichia coliup to 10 mg/mL. Sinularia sp. (SC1) crude extract showed strong activity againstS. aureus, whereas it showed moderate against E. coli.Sarcophyton sp. (SC3) crude extract showed moderate activity against S. aureus, whereas it showed weak against E. coli. The partition fractions of the three soft coral extracts had the potential to be a potent antioxidant agent.

scholarly journals Synthesis and Antioxidant Activities of Novel 5-Chlorocurcumin, Complemented by Semiempirical Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Ahmed A. Al-Amiery ◽  
Abdul Amir H. Kadhum ◽  
Hasan R. Obayes ◽  
Abu Bakar Mohamad
Keyword(s):  
Free Radical ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Molecular Structures ◽  
Spectral Studies ◽  
Molecular Orbital Calculations ◽  
The Novel ◽  
Stable Free Radical ◽  
Measuring Interaction

The novel curcumin derivative (1E,4Z,6E)-5-chloro-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one (5-chlorocurcumin) was prepared from natural curcumin. The newly synthesised compound was characterised by spectral studies (IR, 1H NMR, and 13C NMR). The free radical scavenging activity of 5-chlorocurcumin has been determined by measuring interaction with the stable free radical DPPH, and 5-chlorocurcumin has shown encouraging antioxidant activities. Theory calculations of the synthesised 5-chlorocurcumin were performed using molecular structures with optimised geometries. Molecular orbital calculations provided a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.

Composition of essential oil and antioxidant activity of Khat (Catha edulis Forsk), Ethiopia

2019 ◽  
Author(s):  
Chem Int
Keyword(s):  
Gas Chromatography ◽  
Essential Oils ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Free Radical Scavenging ◽  
Gas Chromatography Mass Spectrometry ◽  
Bahir Dar ◽  
Dpph Radical ◽  
Catha Edulis

In this study, we determined the chemical composition and antioxidant activities of the essential oils from two different varieties of khat (Catha edulis Forsk) cultivated in Ethiopia. The essential oils were extracted by hydrodistillation using the Clevenger type apparatus, identifications of compounds were made by gas chromatography and gas chromatography-mass spectrometry (GC-MS). Seventy seven different compounds were identified from essential oils of the two different khat cultivars. The essential oils in the samples from Bahir Dar and Wendo were composed of 50 and 34 compounds, respectively. The major compound identified in khat essentials oils include: limonene, 1-phenyl-1,2-propanedione, 1-hydroxy,1-phenyl-2-propanone, camphor, (sulfurous acid)-2-propylundecyl ester, hexadecane, O-mentha-1(7), 8-dien-3-ol, heptadecane, 10-methylnonadecane, (phthalic acid)-isobutyl octadecyl ester, and tritetracontane. The antioxidant and free radical scavenging activity of the oils were assessed by means of 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical assay. The scavenging activities of the oils were 23.5-23.6 μg AAE/kg of fresh khat sample.

Antioxidant activity of cookiessupplemented with sugarbeet dietary fiber

2011 ◽  
pp. 151-157 ◽  
Author(s):  
Marijana B. Saka ◽  
Julianna F. Gyura ◽  
Aleksandra Mišan ◽  
Zita I. Šereš ◽  
Biljana S. Pajin ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Shelf Life ◽  
Dietary Fiber ◽  
Wheat Flour ◽  
Room Temperature ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Functional Characteristics

The antioxidant activity of cookies prepared by the addition of sugarbeet dietary fibers was investigated in order to estimate their influence on functional characteristics and shelf-life of cookies. Treated fiber (TF) was obtained from sugarbeet by extraction with sulfurous acid (75 °C at pH = 5.7during 60 min) and treatment with hydrogen peroxide (20 g/LH2O2 at pH = 11 during 24 h). The fiber obtained was dried (80 °C), ground and sieved. TF was investigated in comparison with commercially available Fibrex®. The cookies were prepared by the addition of 0, 7, 9 and 11% of sugarbeet dietary fiber as a substitute for wheat flour in the formulation of cookies. The antioxidant properties of cookies were tested every 7 days using a DPPH (1,1-diphenyl-2-picrylhydrazyl) radical scavenging activity test during 6 weeks of storage at room temperature (23 ± 1 ºC). The obtained results indicated that substitution of wheat flour with Fibrex® in the formulation of cookies upgraded the antioxidant activity, i.e. the functional characteristics of Fibrex®-enriched cookies and could prolong their shelf-life. In contrast, TF did not increase the antioxidant activity of TF-enriched cookies. The better antioxidant activities of Fibrex®-enriched cookies could be attributed to the presence of ferulic acid.

Chemical variability and antioxidant activities of the essential oils of the aerial parts of Ammoides verticillata and the roots of Carthamus caeruleus and their synergistic effect in combination

2020 ◽  
Vol 23 ◽  
Author(s):  
Imane Rihab Mami ◽  
Noria Merad-Boussalah ◽  
Mohammed El Amine Dib ◽  
Boufeldja Tabti ◽  
Jean Costa ◽  
...  
Keyword(s):  
Essential Oil ◽  
Essential Oils ◽  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Natural Food ◽  
Chemical Compositions ◽  
Chemical Variability ◽  
Ammoides Verticillata

Aim and Objective: Oxidative stress is implicated in the development and progression of many disease. Some of appropriate actions that could be initiated to taken to resolve the problem of these diseases are search for new antioxidant substances isolated from plants. The aims of this study were to study the intraspecies variations of A. verticillata and C. caeruleus essential oils from 8 locations using statistical analysis, the in vitro antioxidant properties of collective essential oils and in combinations. Materials and Methods: The essential oils were analyzed by GC and GC-MS. The intraspecies variations of the essential oil compositions were discussed using principal component analysis (PCA) and cluster analysis (CA). The antioxidant properties were evaluated DPPH-radical scavenging activity and β-carotene bleaching test. Results: The main components of Ammoides verticillata collective essential oil (Coll EO) were thymol (30.5%), carvacrol (23.2%), p-cymene (13.1%), limonene (12.5%) and terpinene-4-ol (12.3%). While roots of Carthamus caeruleus essential oil were dominated by carline oxide (86.2%). The chemical variability allowed the discrimination of two main Groups for both Coll EOs. A direct correlation between the altitudes, climate and the chemical compositions was evidenced. Ammoides verticulata and Carthamus caeruleus Coll Eos showed good antioxidant activity. In binary mixture, the interaction both Coll Eos and between oils rich of thymol and/or carvacrol with carlina oxide produced the best synergistic effects, compared to individual essential oils and the synthetic antioxidant (BHT). Conclusion: Ammoides verticillata and Carthamus caeruleus essential oil blends can be used as a natural food preservative and alternative to chemical antioxidants.

Green Synthesis, Characterization, DPPH and Ferrous Ion-chelating (FIC) Activity of Tetrakis-Schiff’s Bases of Terephthalaldehyde

2019 ◽  
Vol 16 (3) ◽  
pp. 249-255
Author(s):  
Momin Khan ◽  
Umar Ali ◽  
Anis Ur Rahman ◽  
Muhammad Ibrahim ◽  
Abdul Hameed ◽  
...  
Keyword(s):  
Antioxidant Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Aromatic Aldehydes ◽  
Ferrous Ion ◽  
Future Research ◽  
Scavenging Activity ◽  
Schiff’S Bases ◽  
Schiff's Bases ◽  
Antioxidant Agents

Background: The role of small molecules as antioxidants to prevent the oxidation of other molecules and inhibit them from radical formation is the area of much interest to cure disease especially cancer. Moreover, the antioxidants play important role as stabilizers to prevent oxidation of fuels and lubricants. </P><P> Methods: In the present study, fifteen tetrakis-Schiff’s bases derivatives (1-15) were synthesized and screened for their antioxidant activities. Compounds 1-15 were synthesized by continuous stirring of reaction mixture of 1,4-bis (hydrazonomethyl)benzene (1 mmol) with various substituted aromatic aldehydes (2 mmol) in distilled water using acetic acid as catalyst at room temperature for 2-10 min. </P><P> Results: Our present study showed that all compounds are better ferrous ion-chelating agents except compound 1,4-bis((E)-((E)-(3,4-dimethoxybenzylidene)hydrazono)methyl)benzene (6) (IC50 = 329.26 &#177; 4.75 &#181;M) which has slightly low activity than the standard EDTA (IC50 = 318.40 &#177; 5.53 μM). In addition, DPPH radical scavenging activity of eleven compounds showed higher activity than the standard. However, remaining four compounds showed comparable radical scavenging activity to the standard DPPH (IC50 = 257.77 &#177; 4.60 &#181;M). </P><P> Conclusion: The series of fifteen Schiff’s bases (1-15) were synthesized and evaluated as antioxidants. From both assays, it has been demonstrated that most of the tetrakis-Schiff’s bases have potential to serve as leads for the development of antioxidant agents for future research.

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