In this study, we developed a novel pyrazolo3,4-cpyrazole derivative with antibacterial and antifungal activities that shows great potential for treating infectious diseases. To evaluate the binding ...affinity of 1AJ0 and 1AI9 proteins for developing potent antibacterial and antifungal compounds, we used the Vitex negundo (VN) leaf extract as the capping and reducing agent and reacted it with Fe2O3 and Cu(OAc)2 solutions to synthesize the VN–Fe3O4–CuO nanocatalyst. The newly synthesized compounds were confirmed using Fourier transform infrared spectroscopy, transmission electron microscopy, UV-visible spectroscopy, and X-ray diffraction analyses. Antibacterial screening revealed that compound 1g was highly active against Escherichia coli (MIC: 1 μg mL−1) and was much more effective than the standard ciprofloxacin. Compound 1b showed a higher antifungal activity than clotrimazole against Candida albicans (MIC: 0.25 μg mL−1) and cytotoxic activity against MCF-7 cancer cell lines. Compounds 1a–1l were exhibited low cytotoxicity activity compared to the standard doxorubicin (LC50: 21.05 ± 0.82 μg mL−1). To further support the discovery of new active antibacterial agents, compounds 1g and 1b and proteins 1AJ0 and 1AI9 were examined using the AutoDock Vina program and were compared with the standards ciprofloxacin and clotrimazole. With the 1AJ0 protein, compound 1g had a higher docking score (−3.7 kcal mol−1) than ciprofloxacin (−5.6 kcal mol−1), and with the 1AI9 protein, compound 1b had a higher docking score (−4.8 kcal mol−1) than clotrimazole (−4.4 kcal mol−1). Additionally, molecular dynamics simulation was used to investigate the most probable binding mode of compounds 1b and 1g with 1AI9 and 1AJ0, respectively. The VN–Fe3O4–CuO catalyst was used to prepare pyrazolo3,4-cpyrazole derivatives, which were successfully characterized and screened for antimicrobial and cytotoxic activities, molecular docking, and molecular dynamics simulation studies.
The synthesis of nanoparticles is most important in the context of cancer therapy, particularly copper nanoparticles, which are widely used. In this work, copper(II)-tyrosinase was isolated from ...potato peel powder. Copper nanoparticles (Tyr-Cu(II)-AEEA NPs) were synthesized via the reaction of tyrosinase with N-aminoethylethanolamine to produce Cu(II)-NPs and these were characterized by means of FT-IR, UV-Spectroscopy, XRD, SEM, TEM and a particle size analyzer. These Tyr-Cu(II)-AEEA NPs were tested as anticancer agents against MCF-7 breast cancer cells. Fluorescence microscopy and DNA fragmentation were also performed, which revealed the inhibiting potentials of Cu(II)-AEEA NPs and consequent cell death; Tyr-Cu(II)-AEEA NPs show potential cytotoxicity activity and this nano material could be contemplated as an anticancer medicament in future investigations.
1,5-diphenylpent-4-en-1-one derivatives were synthesised using the grindstone method with Cu(II)-tyrosinase used as a catalyst. This method showed a high yield under mild reaction conditions. The ...synthesised compounds were identified by FTIR,
H NMR,
C NMR, mass spectrometry, and elemental analysis. In this study, a total of 17 compounds (1a-1q) were synthesised, and their larvicidal and antifeedant activities were evaluated. Compound 1i (1-(5-oxo-1,5-diphenylpent-1-en-3-yl)-3-(3-phenylallylidene)thiourea) was notably more active (LD
: 28.5 µM) against Culex quinquefasciatus than permethrin(54.6 µM) and temephos(37.9 µM), whereas compound 1i at 100 µM caused 0% mortality in Oreochromis mossambicus within 24 h in an antifeedant screening, with ichthyotoxicity determined as the death ratio (%) at 24 h. Compounds 1a, 1e, 1f, 1j, and 1k were found to be highly toxic, whereas 1i was not toxic in antifeedant screening. Compound 1i was found to possess a high larvicidal activity against C. quinquefasciatus and was non-toxic to non-target aquatic species. Molecular docking studies also supported the finding that 1i is a potent larvicide with higher binding energy than the control (- 10.0 vs. - 7.6 kcal/mol) in the 3OGN protein. Lead molecules are important for their larvicidal properties and application as insecticides.
Reproductive tract infections (RTIs) are a persistent public health threat worldwide, particularly among women in low-income countries of Africa, including Ethiopia, where drug resistance is also a ...growing problem. It is crucial to address this problem to ensure women's health and well-being. A cross-sectional study was carried out among a cohort of 398 women of reproductive age who sought medical attention at the Gynecology Department of the Arba Minch General Hospital, southern Ethiopia, from January to June 2020. They were chosen through systematic random sampling, and a pre-tested structured questionnaire was used to collect the data. The collection of vaginal and/or cervical swabs were done to diagnose bacterial vaginosis (BV) and aerobic vaginitis (AV) using Nugent and AV score analyses, respectively. The swabs were subjected to standard microbiological culture techniques to detect the isolates causing AV and vaginal candidiasis (VC). The susceptibility profiles of the causative agents of AV were checked by the Kirby-Bauer disc diffusion technique. Descriptive and inferential statistical analyses were also done. Aerobic vaginitis was the predominantly diagnosed RTI (n = 122, 30.7%), followed by BV (n = 117, 29.4%) and VC (n = 111, 27.9%). The prominent bacteria of AV were Escherichia coli (n = 36, 34.2%) and Klebsiella pneumoniae (n = 30, 28.5%). The overall rate of multidrug-resistant (MDR) bacteria was 65.71% (n = 69). History of abortion (p = 0.01; AOR = 4.0, 95% CI = 2.1, 7.7) and the habit of using vaginal pH-altering contraceptives (p = 0.01; AOR = 4.7, 95% CI = 2.5, 8.8) have the greatest odds of RTI. The high prevalence of RTIs in our study warrants an urgent intervention to minimize the associated morbidities and complications. The overall rate of MDR bacterial isolates necessitates the implementation of an effective surveillance program in the study setting.
The unique anthropological coronavirus which has been titled as SARS-CoV-2 was originally arisen in late 2019 in Wuhan, China affecting respiratory infection named as COVID-19. Coronavirus is ...disturbing human life in an exceptional method and has converted a public health global crisis. Natural products are ahead consideration due to the huge beneficial window and effective anti-inflammatory, immunomodulatory, antioxidant and antiviral possessions. Consequently, the present study was intended to display inhibition ability of natural products coumarins and their analogues against SARS coronavirus.
The present study, aims to forecast theoretical assembly for the protease of COVID-19 and to discover advance whether this protein may assist as a target for protease inhibitors such as psoralen, bergapten, imperatorin, heraclenin, heraclenol, saxalin, oxepeucedanin, angelicin, toddacoumaquinone, and aesculetin. The docking score of these natural coumarin analogues compared with standard Hydroxychloroquine. Whereas the 3D assembly of main protease of SARS coronavirus was forecast with SWISS MODEL web server, and molecular interaction studies amongst target protein and ligands were done with AutoDock Vina software.
The study more exposed that all the inhibitors acquired with negative dock energy against the target protein. Molecular docking investigation displayed that natural coumarin analogue toddacoumaquinone displayed a remarkable inhibition ability with the binding energy of −7.8 kcal/mol than other compounds against main protease of SARS coronavirus in intricate with α-ketoamide (PDB ID: 5N5O). The synthetic coumarin analogue (1 m) also displayed the comparable inhibition ability with a binding energy of −7.1 kcal/mol against main protease of SARS coronavirus in intricate with α-ketoamide. Keeping the overhead results of ADME and toxicity, all tested compounds were recognized as drug-like nature, passing Lipinski’s “Rule of 5” with 0 violation except α-ketoamide passes Lipinski’s “Rule of 5” with 1 violation MW > 500. The projected constraints are within the assortment of recognized values.
Based upon the results of the manifold sequence alliance, natural and synthetic coumarin binding sites were preserved. The present in silico examination thus, delivers structural awareness about the protease of COVID-19 and molecular relations with some of the recognised protease inhibitors.
A new sequence of pyrazole derivatives (1–6) was synthesized from condensation technique under utilizing ultrasound irradiation. Synthesized compounds were characterized from IR, 1H NMR, 13C NMR, ...Mass and elemental analysis. Synthesized compounds (1–6) were screened for antimicrobial activity. Among the compounds 3 (MIC: 0.25μg/mL) was exceedingly antibacterially active against gram negative bacteria of Escherichia coli and compound 4 (MIC: 0.25μg/mL) was highly active against gram positive bacteria of Streptococcus epidermidis compared with standard Ciprofloxacin. Compound 2 (MIC: 1μg/mL) was highly antifungal active against Aspergillus niger proportionate to Clotrimazole. Synthesized compounds (1–6) were screened for anti-inflammatory activity and the compound 2-((5-hydroxy-3-methyl-1H-pyrazol-4-yl)(4-nitrophenyl)methyl)hydrazinecarboxamide (4) was better activity against anti-inflammatory when compared with standard drugs (Diclofenac sodium). Compounds (2, 3 and 4) are the most important molecules and hence the need to develop new drugs of antibacterial, antifungal and anti-inflammatory agents.
Purpose: The cimemoxin derivatives and their biological importance in antioxidant, antibacterial, and cytotoxic activities were the main focus of this study. By using a one-step reaction and green ...chemistry method, this study was able to synthesise derivatives of cimemoxin-related Mannich base compounds. Methods: Green chemistry can be used to prepare new, one-pot syntheses of cimemoxin derivatives (1a-i) Mannich base derivatives. FTIR, mass spectrometry, elemental analysis, and 1H and 13C NMR were used to analyse the newly synthesised compounds. The cytotoxic, antibacterial, and antioxidant activities of synthesized compounds (1a-i) were investigated. To test all synthesised compounds (1a–i) for cytotoxicity against normal Vero cell lines and MCF-7, the antioxidant activities were studied using DPPH, NO, H2O2, and ABTS•+ assays. The synthesised compounds were screened for anti-tyrosinase and antibacterial activities. Highly active compounds were investigated using molecular docking studies. Results: The compound 1h showed considerable activity in H2O2 (IC50: 13.79 µg/mL) and DPPH-scavenging was significantly active (IC50: 19.62 µg/mL) compared to the standard BHT (IC50: 27.16 and 33.88 µg/mL). Compound 1f was more effective than trolox (85.28 %) against ABTS and AAPH antioxidants. The most potent inhibitory activity was observed for compound 1h (IC50 = 15.16 µg/mL) which was more potent than kojic acid (IC50 = 17.79 ± 0.95 µg/mL). All synthetic substances were tested for their cytotoxic potential. Compound 1f (IC50 = 0.12 µg/mL) was extremely active compared to doxorubicin (IC50 = 0.74 µg/ml) and other compounds were lowly active compared to the MCF-7 cell line. In terms of anti-tyrosinase activity, compound 1h was highly active compared with the standard, and compound 1d was highly active against K. pneumonia. Conclusion: In this study, strong antioxidant, antibacterial, and cytotoxic activities were reported for all the compounds. In molecular docking studies, compounds 1d and 1h had higher binding affinities than the other compounds. Compounds 1d and 1h performed well in all tests. Additionally, this investigation successfully identified a number of intriguing compounds with cytotoxic and antioxidant properties.
In this study, the synthesis of one-pot 10-phenyl-3,4,6,7-tetrahydro-1
-spiro acridine-9,2'-indoline-1,3,8-trione derivatives was achieved via a four-component cyclocondensation reaction, which was ...carried out in solvent-free conditions, and using p-toluenesulfonic acid (p-TSA) as a catalyst. The product was confirmed by FT-IR,
H-NMR,
C-NMR, mass spectra, and elemental analysis. Furthermore, the anticancer activity was screened for all compounds. Among these compounds, compound
was more effective (GI
0.01 µm) against MCF-7 cancer cell lines than standard and other compounds. Therefore, the objective of this study was achieved with a few promising molecules having been demonstrated to be potential anticancer agents.
Anthraquinones (9,10-dioxoantracenes) with a wide range of applications constitute an important class of natural and synthetic compounds. Moreover, there is an increasing interest in developing new ...anthraquinone derivatives with biological activity. These findings suggested that due to the qualities of anthraquinone, it may be employed in the pharmaceutical and food industries.
The synthesis of anthraquinone derivatives (compound 1 and 2) was performed using the Mannich base method, and the compounds were then characterised via FT-IR, 1H and 13C NMR spectra, and mass spectral analysis. Through the use of spectroscopic analytical techniques, the in vitro antioxidant capacity of anthraquinone was examined. These techniques included DPPH free radical scavenging, hydrogen peroxide (H2O2) scavenging, ABTS.+ scavenging activity, ferrous ion (Fe2+).
At a concentration of 100 µg/mL, compound 2 shows that 65.2% inhibited to DPPH assays compared with butylated hydroxyl toluene (BHT) at 45.7% activity. Moreover, compound 2 shows that more potential of activity against DPPH, ABTS+, hydrogen peroxide, ferric ion (Fe3+), and ferrous ion (Fe2+) chelating, reducing, and antioxidant properties when compared with compound 1 and standard BHT. The compounds 1 and 2 where checked for tyrosinase activity, the compound 2 shows that significant of activity compared with compound 1 and standard kojic acid.
Kinetics studies were analysed compounds 1 and 2 through all antioxidant assays and activity of tyrosinase inhibition. The compound 2 was highly active against all the activities. Based on the aforementioned findings, it can be used to maintain nutritional quality, extend the shelf life of food and medicine, delay the development of hazardous oxidation products, and minimise or stop the oxidation of lipids in dietary items.
Novel one-pot synthesis naphtho2,3-gphthalazine (1a–1k) of Mannich base derivatives can be achieved via grindstone chemistry using a Tel-Cu-NPs (telmisartan-copper nanoparticles) catalyst. This ...method offers efficient mild reaction conditions and high yields. Tyrosinase inhibitory activity was evaluated for all synthesized compounds, along with analysis of kinetic behavior and molecular docking studies. The synthesized compound, 1c was (IC50 = 11.5 µM) more active than kojic acid (IC50 = 78.0 µM). Lineweaver Burk plots were used to analyze the kinetic behavior of the most active compound 1c, it was reversible and competitive behavior. Compound 1c and kojic acid occurred in the presence of 2-hydroxyketone, which has the same inhibitory mechanism. The molecular docking of compound 1c and the control kojic acid were docked against 2Y9X protein via the Schrodinger Suite. The compound 1c showed a respectable dock score (−5.6 kcal/mol) compared to kojic acid with a dock score of (−5.2 kcal/mol) in the 2Y9X protein. Cytotoxicity activity was also evaluated by using HepG2 (liver), MCF-7 (breast), and HeLa (cervical) cancer cell lines, and high activity for 1c (GI50 = 0.01, 0.03, and 0.04 µM, respectively) against all cell lines was found compared to standard and other compounds. Therefore, this study succeeded in testing a few promising molecules as potential antityrosinase agents.
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