scholarly journals Evaluation of The Antioxidant, Antimicrobial, and Anticancer Activities of Dicliptera bupleuroides Isolated Compounds Using In Vitro and In Silico Studies

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7196
Author(s):  
Shehla Akbar ◽  
Saiqa Ishtiaq ◽  
Muhammad Jahangir ◽  
Sameh S. Elhady ◽  
Hanin A. Bogari ◽  
...  
Keyword(s):  
Vanillic Acid ◽  
In Silico ◽  
Radical Scavenging ◽  
Pharmaceutical Preparations ◽  
Diffusion Method ◽  
Chloroform Fraction ◽  
Antioxidant Power ◽  
Microbial Invasion ◽  
Agar Disc ◽  
In Silico Studies

Phytochemical investigation of chloroform fraction (DBC) and ethyl acetate fraction (DBE) of D. bupleuroides (Acanthaceae) resulted in the isolation of β-sitosterol (1) from DBC and vanillic acid (2) from DBE, which were first to be isolated from D. bupleuroides. β-Sitosterol (1) exhibited substantial antioxidant activity (IC50 = 198.87 µg/mL), whereas vanillic acid (2) showed significant antioxidant power (IC50 = 92.68 µg/mL) employing 1,1-diphenyl-2-picrylhydrazyl (DPPH*) radical scavenging capacity assay. Both compounds showed pronounced antimicrobial activity using the agar disc diffusion method, particularly against fungi showing MIC values of 0.182 and 0.02 concerning Candida albicans, respectively, and 0.001 mg/mL regarding Penicillium notatum. They revealed considerable antibacterial activity with MIC values ranging between 0.467 and 0.809 mg/mL. Vanillic acid (2) exhibited substantial anticancer potential displaying 48.67% cell viability at a concentration of 100 μg/mL using MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-Diphenyl-2H-Tetrazolium Bromide) assay concerning HepG2 cell lines. These results were further consolidated by in silico studies on different enzymes, where vanillic acid displayed a high fitting score in the active pockets of DNA-gyrase, dihydrofolate reductase, aminoglycoside nucleotidyltransferase, and β-lactamase. It also inhibited human cyclin-dependent kinase 2 (CDK-2) and DNA topoisomerase II, as revealed by the in silico studies. ADME/TOPKAT (absorption, distribution, metabolism, excretion, and toxicity) prediction showed that vanillic acid exhibited reasonable pharmacodynamic, pharmacokinetic, and toxicity properties and, thus, could perfectly together with D. bupleuroides crude extract be incorporated in pharmaceutical preparations to counteract cancer and microbial invasion, as well as oxidative stress. Thus, it is concluded that D. bupleroides could be a potential source of therapeutically active compounds, which would be helpful for the discovery of clinically effective and safe drugs.

scholarly journals Phytochemical Screening, Polyphenols Content, Antioxidant Power, and Antibacterial Activity of Herniaria hirsuta from Morocco

2018 ◽  
Vol 2018 ◽  
pp. 1-7 ◽  
Author(s):  
Kenza Ammor ◽  
Dalila Bousta ◽  
Sanae Jennan ◽  
Bahia Bennani ◽  
Abdellah Chaqroune ◽  
...  
Keyword(s):  
Antibacterial Activity ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Antibacterial Activities ◽  
Diffusion Method ◽  
Antioxidant Power ◽  
Negative Effect ◽  
Hydroethanolic Extract

The aim of this study is to investigate in vitro antioxidant and antibacterial activities of the aqueous and hydroethanolic extracts for aerial parts of Herniaria hirsuta. Extracts were screened for their possible antioxidant activities by three tests: DPPH free radical-scavenging, reducing power, and molybdenum systems. The screening of antibacterial activity of extracts was individually evaluated against sixteen bacteria species using a disc diffusion method. Flavonoids, total phenols, and tannins content were performed for both extracts. It shows higher content in the hydroethanolic extract. The hydroethanolic extract showed a significant antioxidant activity for the three methods studies to the aqueous extract, but nonsignificant results compared to the reference (BHT). However, both extracts have negative effect on the strains studies for the antibacterial activity.

In Vitro Synthesis, Structure elucidation and its antioxidant properties of Platinum(IV)-hydrazide complexes: Molecular modeling of free-hydrazides suggested as potent lipoxygenase inhibitor

2021 ◽  
Vol 17 ◽  
Author(s):  
Rooma Badar ◽  
Uzma Ashiq ◽  
Rifat Ara Jamal ◽  
Parveen Akhter ◽  
Mohammad Mahroof-Tahir ◽  
...  
Keyword(s):  
Enzyme Inhibition ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Biologically Active ◽  
Central Metal ◽  
In Vitro Synthesis ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Nitric Oxide Radical

Background: Combination of biologically active ligand and metal in one molecule may increase the activity and reduce the toxicity. Objectives: In this study synthesis and characterization of platinum(IV) complexes with bioactive hydrazide ligands is discussed. Method: Elemental analysis, conductivity measurements and spectroscopic studies were used to elucidate the structure of complexes. Results: Our study suggests that hydrazide ligands coordinate with Pt(IV) in bidenate fashion. The platinum(IV) complexes have octahedral geometry with metal to ligand ratio of 1:2. Hydrazide ligands coordinated with central metal platinum(IV) by oxygen of carbonyl group and nitrogen of primary amine. Synthesized complexes exhibited variable DPPH radical scavenging and lipoxygenase inhibition activity. Furthermore, it is also found that Pt(IV)-hydrazide complexes are more potent superoxide and nitric oxide radical scavengers than their uncoordinated hydrazide ligands while in case of lipoxygenase enzyme inhibition, some of the free hydrazide ligands are more active than their respective Pt(IV) complexes. In silico docking technique explores molecular interactions of synthesized ligands in the active site of lipoxygenase enzyme. Predicted docking energies are in good agreement with experimental data suggesting that in silico studies might be useful for discovery of therapeutic candidates. Conclusion: Structure function relationship demonstrates that the radical scavenging and enzyme inhibition activities of the Pt(IV) compounds are effected by nature of ligand, position of substituent, electronic and steric effects. However, electronic factor seem to play more important role than other factors.

scholarly journals Synthesis, Biological Assessment, and Structure Activity Relationship Studies of New Flavanones Embodying Chromene Moieties

Molecules ◽  
2020 ◽  
Vol 25 (3) ◽  
pp. 544 ◽  
Author(s):  
Eman Assirey ◽  
Azhaar Alsaggaf ◽  
Arshi Naqvi ◽  
Ziad Moussa ◽  
Rawda M. Okasha ◽  
...  
Keyword(s):  
In Silico ◽  
Biological Assessment ◽  
Diffusion Method ◽  
Breast Adenocarcinoma ◽  
Cytotoxic Activities ◽  
Human Pathogens ◽  
Bacterial Strains ◽  
Human Carcinoma ◽  
In Silico Studies

Novel flavanones that incorporate chromene motifs are synthesized via a one-step multicomponent reaction. The structures of the new chromenes are elucidated by using IR, 1H-NMR, 13C-NMR, 1H-1H COSY, HSQC, HMBC, and elemental analysis. The new compounds are screened for their in vitro antimicrobial and cytotoxic activities. The antimicrobial properties are investigated and established against seven human pathogens, employing the agar well diffusion method and the minimum inhibitory concentrations. A majority of the assessed derivatives are found to exhibit significant antimicrobial activities against most bacterial strains, in comparison to standard reference drugs. Moreover, their cytotoxicity is appraised against four different human carcinoma cell lines: human colon carcinoma (HCT-116), human hepatocellular carcinoma (HepG-2), human breast adenocarcinoma (MCF-7), and adenocarcinoma human alveolar basal epithelial cell (A-549). All the desired compounds are subjected to in-silico studies, forecasting their drug likeness, bioactivity, and the absorption, distribution, metabolism, and excretion (ADME) properties prior to their synthetic assembly. The in-silico molecular docking evaluation of all the targeted derivatives is undertaken on gyrase B and the cyclin-dependent kinase. The in-silico predicted outcomes were endorsed by the in vitro studies.

scholarly journals Synthesis and evaluation of antibacterial and antioxidative activities of carbazole derivatives

Chemija ◽  
2020 ◽  
Vol 31 (1) ◽  
Author(s):  
Kęstutis Dabrovolskas ◽  
Ilona Jonuškienė ◽  
Simona Sutkuvienė ◽  
Dalius Gudeika
Keyword(s):  
Escherichia Coli ◽  
Antibacterial Activity ◽  
Antioxidative Activity ◽  
Radical Scavenging ◽  
Diffusion Method ◽  
Disk Diffusion Method ◽  
Antioxidant Power ◽  
Ferric Reducing Antioxidant Power ◽  
Hydrazyl Radical ◽  
Radical Scavenging Assay

Seven compounds were synthesized by known methods, and their antibacterial activity was evaluated against Bacillus subtilis and Escherichia coli using a disk diffusion method. Antioxidative activity was evaluated using free 1,1-diphenyl-2-picryl-hydrazyl radical scavenging assay and ferric reducing antioxidant power methods. The disk diffusion method revealed that 6 out of 7 tested compounds showed antibacterial activity against tested strains, they inhibited the growth of bacteria at various concentrations, from 31.25 to 250 μg/ml. 3-Cyano-9H-carbazole, 3-iodo-9Hcarbazole and 3,6-diiodo-9H-carbazole showed a stronger antibacterial activity against Bacillus subtilis compared to the reference drug amoxicillin. 1,3,6-Tribromo-9H-carbazole showed a stronger activity against Escherichia coli. All tested compounds showed a weak antioxidative activity by the 1,1-diphenyl-2-picryl-hydrazyl radical scavenging assay and ferric reducing antioxidant power assay methods.

scholarly journals Analysis of Phytoconstituents and Biological Activities on The Selected Medicinal Plants of Dolakha and Sindhualchowk District of Nepal

2018 ◽  
Vol 22 (2) ◽  
pp. 140-147 ◽  
Author(s):  
Bimala Subba ◽  
Susila Thapa
Keyword(s):  
Antioxidant Activities ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Diffusion Method ◽  
Gram Negative Bacteria ◽  
Gram Positive ◽  
Antioxidant Power ◽  
Gram Negative ◽  
Gram Positive Bacteria ◽  
Pharmacologically Active

Phytochemical and biological activities of methanolic extract of seven plants viz. Scindapsus officinalis Schott. , Lepisorus loriformis, Nicotiana tabacum L., Clematis buchananiana DC., Astilbe rivularis D. Don, Potentilla fulgens Wall. ex Hook and Taxus wallichiana Zucc. were carried out. The brine shrimp bioassay showed that N. tabacum, A. rivularis, and P. fulgens were pharmacologically active. The antibacterial potential was studied against Staphylococcus aureus (gram positive bacteria) and Escherichia coli (gram negative bacteria) using Agar Well Diffusion Method. Roots of P. fulgens showed inhibition against gram positive bacteria while the rhizome of A. rivularis showed inhibition against both gram positive and gram negative bacteria. Antioxidant activity was evaluated by 2, 2-diphenyl-1-picryl hydrazyl (DPPH) free radical scavenging activity and ferric reducing antioxidant power FRAP assay. Both assays showed that P. fulgens has high antioxidant activities with (IC50 =15.57 ± 3.6) lower than standard ascorbic acid.  Journal of Institute of Science and TechnologyVolume 22, Issue 2, January 2018, Page: 140-147

scholarly journals UJI AKTIVITAS ANTIMIKROBA EKSTRAK DAN FRAKSI KARANG LUNAK (Sarcophyton sp.) DARI PERAIRAN PULAU BANGKA LIKUPANG TERHADAP PERTUMBUHAN MIKROBA Staphylococcus aureus, Salmonella tyhpimurium, DAN Candida albicans

PHARMACON ◽  
2020 ◽  
Vol 9 (3) ◽  
pp. 470
Author(s):  
Mochamad I. Eda ◽  
Defny S. Wewengkang ◽  
Surya Sumantri
Keyword(s):  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Candida Albicans ◽  
Salmonella Typhimurium ◽  
Salmonella Typhi ◽  
Diffusion Method ◽  
Chloroform Fraction ◽  
Disc Diffusion ◽  
Bioactive Materials ◽  
Agar Disc

ABSTRACTSarcophyton sp. is able to produce bioactive materials, the bioactive material contained in Sarcophyton sp., is sarcophine. The purpose of this study is to find out whether the extracts from soft coral Sarcophyton sp., in Bangka Island waters Likupang performed antimicrobial activity against several pathogenic microbes, such as Staphylococcus aureus, Salmonella typhimurium, and Candida albicans. Samples were extracted by maceration method with ethanol solvent and the fractionation method used was liquid-liquid.The antimicrobial activity testing method used in this study is the Kirby and Bauer disc diffusion method. The results obtained from the antimicrobial activity test on Staphylococcus aureus, fractions of n-hexane with result 8.27mm and fractions of chloroform 8.41mm. In Candida albicans , the n-hexane fraction has an 8.18mm and the chloroform fraction 8.06. While for Salmonella typhimurium has no activity. The conclusion of this study it was found that only some fractions have antimicrobial activity and categorized as moderate, such as the fractions of n-hexane and chloroform that only have moderate inhibiting activity against Stapphylococcus aureus and Candida albicans while for Salmonella typhimurium, the extracts and fractions of Sarcophyton sp., has no activity to the way to inhibit these bacteria. Keywords: Sarcophyton sp., Antimicrobial, Staphylococcus aureus, Salmonella tyhpimurium, Candida albicans ABSTRAK Sarcophyton sp. mampu menghasilkan bahan bioaktif, bahan bioaktif yang terdapat pada Sarcophyton sp adalah sarcophine. Tujuan dari penelitian ini yaitu untuk mengetahui apakah ekstrak dari Karang Lunak Sarcophyton sp.,di Perairan Pulau Bangka Likupang memiliki aktivitas antimikroba terhadap beberapa mikroba patogen Staphylococcus aureus, Salmonella typhi, dan Candida albicans. Sampel diekstraksi dengan metode maserasi dengan pelarut etanol dan metode fraksinasi yang digunakan yaitu fraksinasi cair – cair. Metode pengujian aktivitas antimikroba yang digunakan dalam penelitian ini yaitu metode difusi agar (disc diffusion Kirby and Bauer). Hasil yang didapat dari uji aktivitas antimikroba pada bakteri Staphylococcus aureus, fraksi n-heksan mendapatkan hasil 8.27mm dan pada fraksi kloroform 8.41mm. Pada jamur Candida albicans, fraksi n-heksan mendapatkan hasil 8.18mm dan pada fraksi kloroform 8.06mm, sedangkan pada bakteri Salmonella typhi tidak memiliki aktivitas. Kesimpulan dari penelitian ini, hanya sebagian fraksi yang memiliki aktivitas untuk penghambat antimikroba dengan dikategorikan sedang, seperti pada fraksi n-heksan dan klorofom pada bakteri Stapphylococcus aureus dan jamur Candida albicans, sementara untuk bakteri Salmonella tyhpi ekstrak dan fraksi sampel Karang Lunak Sarcophyton sp. tidak memiliki aktivitas untuk menghambat bakteri tersebut. Kata Kunci : Sarcophyton sp., antimikroba, Staphylococcus aureus, Salmonella tyhpimurium, Candida albicans

scholarly journals Evaluation and Elucidation of Bioactive Compounds from Leptogium rivurale Through in-vitro and in-silico Studies

2020 ◽  
Vol 2 (1) ◽  
pp. 10
Keyword(s):  
Aqueous Extract ◽  
In Silico ◽  
Methanol Extract ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Docking Simulation ◽  
Bioactive Constituents ◽  
Drug Candidates ◽  
In Silico Studies

Leptoguium rivurale is a flooded jelly skin lichen, the surface of which becomes jelly when wet. It is a cyanolichen in which the photosynthetic partner is a cyanobacterium in the genus name Nostac. The present study was performed to investigate the bioactive constituents of Leptoguium rivurale. Samples were collected from forest regions of Kodaikanal. The collected Lichens were washed and dried and then extracted by using methanol and distilled water. Qualitative analysis of phytochemicals from the extracts showed the presence of carbohydrates, glycosides, phenols, terpenoids, saponins, and proteins. The amount of carbohydrates, phenols, and proteins was found to 350u/g and 380u/g, 200u/g, and 240u/g and 490u/g and 320u/g in aqueous and methanol extracts. The α-amylase enzyme inhibition assay ranged from 47.2% to 58.4% for methanol extract and from 35.12% to 51.1% for aqueous extract. The DPPH radical scavenging activity ranged from 27.6% to 49.8% for methanol extract and from 21.3% to 42.2% for aqueous extract. The anti-inflammatory activity ranged from 40.5% to 86.2% for methanol extract and from 49.4% to 79.2% for aqueous extract. Then the extract was given for GC-MS analysis. The molecules that were obtained in this analysis were used as ligands and in-silico molecular docking simulation was made using AutoDock software through which it was found that out of the docked ligands cyclohexanol and oxirane were the potential drug candidates.

scholarly journals Chemical Composition and Biological Activities of Eugenia caryophyllata Thunb Essential Oil

2021 ◽  
pp. 51-62
Author(s):  
Fatiha Abdellah ◽  
Badra Boubakeur ◽  
Noura Ayad ◽  
Laid Boukraa ◽  
Si Mohamed Hammoudi ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Chemical Composition ◽  
Essential Oil ◽  
Pathogenic Bacteria ◽  
Biological Activities ◽  
Radical Scavenging ◽  
Antioxidant Effect ◽  
Diffusion Method ◽  
Antioxidant Power ◽  
Mic Value

Aims: In this study the antibacterial and antioxidant activities of the essential oil of Eugenia caryophyllata were investigated. Study design: The study contains determination of the chemical composition of the essential oil of E. caryophyllata and the in vitro evaluation of the antibacterial and antioxidant activity of this oil. Place and Duration of Study: The study was carried out at the laboratory of research on local animal products of Ibn-Khaldoun University, Tiaret, Algeria during the period from December 2020 to March 2021. Methodology: The essential oil composition was characterized by gas chromatography/mass spectrophotometrical analyses. The antibacterial activity of this oil was tested against four pathogenic bacteria: Pseudomonas aeruginosa ATCC 27853, Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 33862, Bacillus cereus ATCC 11778 by using disc diffusion method and agar incorporation method to determine the Minimum Inhibitory Concentration (MIC) of the tested oil. The antioxidant activity was evaluated by using DPPH radical scavenging, hydrogen peroxide scavenging assays and ferric reducing antioxidant power (FRAP) assay. Results: Our results have shown a greater antibacterial effect of E. caryophyllata essential oil against all the bacterial tested strains with inhibition zone diameters varied from 17.5 to 20.5 mm and minimal inhibition concentration (MIC) ranged between 0.8 μl / ml and 4.4 μl / ml, B. cereus and S. aureus are the most sensitive species with a MIC value of 0.8 μl / ml, however P. aeruginosa is the most resistant species with a MIC value of 4.4 μl / ml. The result of the antioxidant effect showed that the essential oil of E. caryophyllata is a powerful antioxidant that expresses a higher antioxidant activity than the standard antioxidants: gallic acid, vitamin C and BHT. Conclusion: The obtained results suggest that the essential oil of E. caryophyllata has a strong antibacterial and antioxidant effect and it may be an alternative natural source medicine to prevent and treat many diseases caused by pathogenic bacteria and oxidative stress.

scholarly journals Antioxidant and antimicrobial activities of the essential oil and solvent extracts of Mentha pulegium L.

2015 ◽  
Vol 13 (2) ◽  
pp. 109-119 ◽  
Author(s):  
Ivan Palic ◽  
Jovana Ickovski ◽  
Aleksandra Djordjevic ◽  
Violeta Mitic ◽  
Vesna Stankov-Jovanovic ◽  
...  
Keyword(s):  
Essential Oil ◽  
Methanol Extract ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Total Flavonoid ◽  
Diffusion Method ◽  
Total Phenolic ◽  
Mentha Pulegium ◽  
Antioxidant Power ◽  
Dry Extract

We report the total phenolic (TPC; expressed as gallic acid equivalents, GAE, per milligram of dry extract weight) and the total flavonoid contents (TFC; expressed as quercetin equivalents, QE, per milligram of dry extract weight) and antimicrobial and antioxidant activities of the essential oil and hexane, diethyl ether, ethyl acetate and methanol extracts of Mentha pulegium L. (Lamiaceae) collected in Serbia. The total phenolic content was in the range of 129.43-388.29 ?g GAE/mg, while TFC ranged from 57.81 to 160.94 QE/mg; the highest TPC and TFC were found in the methanol extract. The antimicrobial activity (against five bacteria and two fungi species) of the essential oil and solvent extracts was assessed using disc-diffusion method. However, the studied samples demonstrated a poor antimicrobial potential. The antioxidant activity was screened using five different tests: 2,2-diphenyl-1-picrylhydrazyl radical scavenging assay (DPPH), 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid radical cation decolorization assay (ABTS), total reducing power (TRP), ferric reducing antioxidant power (FRAP) and cupric reducing antioxidant capacity assay (CUPRAC); the methanol extract showed the strongest antioxidant potential. The results of the different antioxidant assays were correlated mutually and with the total flavonoid and total phenolic contents (regression analysis and agglomerative hierarchical clustering).

scholarly journals Synthesis, DFT Analysis, and Evaluation of Antibacterial and Antioxidant Activities of Sulfathiazole Derivatives Combined with In Silico Molecular Docking and ADMET Predictions

2021 ◽  
Vol 2021 ◽  
pp. 1-14
Author(s):  
Yoseph Samuel ◽  
Ankita Garg ◽  
Endale Mulugeta
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Radical Scavenging ◽  
Basis Set ◽  
Diffusion Method ◽  
Standard Drug ◽  
Gram Negative ◽  
E Coli ◽  
In Silico Molecular Docking

Synthetic modifications of sulfathiazole derivatives become an interesting approach to enhance their biological properties in line with their applications. As a result, sulfathiazole derivatives become a good candidate and potential class of organic compounds to play an important role towards medicinal chemistry. In present study, one thiazole derivative and two new sulfathiazole derivatives are synthesized with 94% and 72–81% yields, respectively. Furthermore, the synthesized compounds were evaluated for their in vitro antibacterial activity against two Gram-negative (E. coli and P. aeruginosa) and two Gram-positive bacterial strains (S. pyogenes and S. aureus) by disk diffusion method. Among synthesized compounds, compound 11a showed potent inhibitory activity against Gram-negative, E. coli with 11.6 ± 0.283 mm zone of inhibition compared to standard drug sulfamethoxazole (15.7 ± 0.707 mm) at 50 mg/mL. The radical scavenging activities of these compounds were evaluated using DPPH radical assay, and compound 11a showed the strongest activity with IC50 values of 1.655 μg/mL. The synthesized compounds were evaluated for their in silico molecular docking analysis using S. aureus gyrase (PDB ID: 2XCT) and human myeloperoxidase (PDB ID: 1DNU) and were found to have minimum binding energy ranging from −7.8 to −10.0 kcal/mol with 2XCT and −7.5 to −9.7 with 1DNU. Compound 11a showed very good binding score −9.7 kcal/mol with both of the proteins and had promising alignment with in vitro results. Compound 11b also showed high binding scores with both proteins. Drug likeness and ADMET of synthesized compounds were predicted. The DFT analysis of synthesized compounds was performed using Gaussian 09 and visualized through Gauss view 6.0. The structural coordinates of the lead compounds were optimized using B3LYP/6–31 G (d,p) level basis set without any symmetrical constraints. Studies revealed that all the synthesized compounds might be candidates for further antibacterial and antioxidant studies.

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