Tagetes erecta-Mediated Biosynthesis of Mn3O4 Nanoparticles: Structural, Electrochemical, and Biological Investigations.

Mn3O4 nanoparticles (NPs) find diverse applications in the fields of medicine, biomedicine, biosensors, water treatment and purification, electronics, electrochemistry, and photoelectronics. The production of Mn3O4 NPs was reported earlier through various physical, chemical, and green routes, but no studies have still been performed on their biosynthesis from Tagetes erecta. We synthesized manganese oxide NPs, i.e., (Mn3O4)L and (Mn3O4)P NPs, by utilizing leaves and petals, respectively, of T. erecta as reducing and stabilizing agents. The investigated green path is eco-friendly and does not involve any hazardous raw materials. The structural properties of NPs were determined by X-ray diffraction (XRD) analysis, spectroscopies (Fourier transform infrared (FTIR), Raman, and UV-visible), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). The NPs were also evaluated for their electrochemical properties by cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD). XRD analysis was performed to verify their tetragonal geometry, and the crystallite size (19.24 nm) of (Mn3O4)P was smaller than that (20.84 nm) of (Mn3O4)L NPs. SEM images displayed a porous and spherical morphology with a diameter of 14-35 nm. FTIR spectra of (Mn3O4)L and (Mn3O4)P displayed Mn-O vibrations at 605.69 and 616.87 cm-1, respectively, and the hydrous nature of the material. Raman spectroscopy revealed the existence of tetrahedral and octahedral units along with A1g, T2g, and Eg active modes of Mn3O4 and 2TO mode. UV-visible analyses of (Mn3O4)L and (Mn3O4)P NPs showed absorption peaks at 272.3 and 268.8 nm, along with band gaps of 4.83 and 5.49 eV, respectively. TGA curves displayed good thermal stabilities up to 600 °C and a loss of moisture content. DSC curves exhibited exothermic/endothermic peaks with glass transition temperatures of 258.9 and 308.7 °C for (Mn3O4)P and (Mn3O4)L, respectively. The CV curves showed redox peaks and confirmed that the electrochemical reaction takes place in the Mn3O4 material. GCD scans revealed the capacitive behavior of NPs and their suitability as electrodes in energy storage devices. However, (Mn3O4)L will act as a good material for energy storage applications as compared to (Mn3O4)P NPs. The synthesized NPs were also tested for their antibacterial efficacy by biofilm inhibition and agar well diffusion methods. The NPs showed higher activities against Staphylococcus aureus (Gram-positive) than against Escherichia coli (Gram-negative), and (Mn3O4)P was more bioactive than (Mn3O4)L.

Synthesis, antibacterial, antibiofilm, and docking studies of chalcones against multidrug resistance pathogens.

The escalating threat of drug-resistant microbes underscores the urgent need for novel antimicrobial agents. In response, considerable research effort has been directed towards developing innovative frameworks and strategies to address this challenge. Chalcones, known for their broad-spectrum biological activities, have emerged as promising candidates for combating drug resistance. In this study, a series of 2'-Hydroxychalcones (5a, 5b, 5c, and 5d) with varying electron withdrawing and donating groups were synthesized via Claisen Schmidt condensation. FT-IR, 1H NMR, and 13C NMR analyses were employed to confirm the structure of the synthesized compounds. Subsequent evaluation of the synthesized compounds revealed their potential as antibacterial and antibiofilm agents. Notably, compounds 5a and 5d exhibited potent antibacterial activity against multidrug-resistant (MDR) bacteria E. coli, P. aeruginosa, K. pneumoniae, and S. aureus, surpassing the reference drug Ciprofloxacin (30 µg/mL) and other synthesized compounds. Compound 5d showed a notable 19.5 mm zone of inhibition against K. pneumoniae. Furthermore, 5a (at a concentration of 30 µg) and 5d (at a concentration of 50 µg) exhibited statistically significant (P > 0.05) biofilm inhibition efficacy compared to Ciprofloxacin (30 µg/mL). The synthesized chalcones 5a-5d were also docked via PachDock molecular docking software for Glucosamine-6-phosphate (GlcN-6-P) synthase inhibition and showed that ligand 5a exhibited outstanding results with score 4238 and ACE value -160.89 kcal/mol, consistent with the observed antibacterial activity. These findings underscore the potential of chalcones, particularly 5a and 5d, as promising candidates for the development of new antimicrobial agents targeting drug-resistant microbes and biofilm formation.

Synergistic Antibacterial Screening of Cymbopogon citratus and Azadirachta indica: Phytochemical Profiling and Antioxidant and Hemolytic Activities.

Current studies were performed to investigate the phytochemistry, synergistic antibacterial, antioxidant, and hemolytic activities of ethanolic and aqueous extracts of Azadirachta indica (EA and WA) and Cymbopogon citratus (EC and WC) leaves. Fourier transform infrared data verified the existence of alcoholic, carboxylic, aldehydic, phenyl, and bromo moieties in plant leaves. The ethanolic extracts (EA and EC) were significantly richer in phenolics and flavonoids as compared to the aqueous extracts (WA and WC). The ethanolic extract of C. citratus (EC) contained higher concentrations of caffeic acid (1.432 mg/g), synapic acid (6.743 mg/g), and benzoic acid (7.431 mg/g) as compared to all other extracts, whereas chlorogenic acid (0.311 mg/g) was present only in the aqueous extract of A. indica (WA). Food preservative properties of C. citratus can be due to the presence of benzoic acid (7.431 mg/g). -Gas chromatography-mass spectrometry analysis demonstrated the presence of 36 and 23 compounds in A. indica and C. citratus leaves, respectively. Inductively coupled plasma analysis was used to determine the concentration of 26 metals (Al, As, B, Ba, Ca, Cd, Co, Cr, Cu, Fe, K, Mg, Mn, Mo, Na, Ni, Pb, Sb, Se, Si, Sn, Sr, V, Zn, Zr, Ti); the metal concentrations were higher in aqueous extracts as compared to the ethanolic extracts. The extracts were generally richer in calcium (3000-7858 ppm), potassium (13662-53,750 ppm), and sodium (3181-8445 ppm) and hence can be used in food supplements as a source of these metals. Antioxidant potential (DDPH method) of C. citratus ethanolic extract was the highest (74.50 ± 0.66%), whereas it was the lowest (32.22 ± 0.28%) for the aqueous extract of A. indica. Synergistic inhibition of bacteria (Staphylococcus aureus and Escherichia coli) was observed when the aqueous extracts of both the plants were mixed together in certain ratios (v/v). The highest antibacterial potential was exhibited by the pure extract of C. citratus, which was even higher than that of the standard drug (ciprofloxacin). The plant extracts and their mixtures were more active against S. aureus as compared to E. coli. No toxic hemolytic effects were observed for the investigated extracts indicating their safe medicinal uses for human beings.

Synthesis, antioxidant, in silico and computational investigation of 2,5-dihydroxyacetophenone derived chloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides.

An imbalance between reactive oxygen species (ROS) and their elimination by antioxidants damages the cell and infect whole organism. The biological defence system against oxidative stress injury is Kelch-like ECH associated protein 1 (Keap1)-nuclear factor erythroid 2-related factor 2 (Nrf2)-antioxidant response elements (ARE) pathways. Antioxidants activate the Nrf2-ARE-Keap1 pathway and suppress the oxidative stress. Flavonoids are well known medicinal compounds inheriting antioxidant efficacy and wide spectrum of pharmacological activities. The study is aimed to synthesise, characterize and evaluate pharmacological activities of synthesized chloro-derivatives of flavonoids. Chloro-derivatives of flavonoids were synthesized and characterized by IR, 1H NMR and 13C NMR. Antioxidant potential of each synthesized compound was evaluated and then subjected to molecular docking with Keap1 (PDB ID: 2FLU) for the activation of Nrf2 and computational studies were performed by using DFT approach. Among the synthesized compounds compound 1a exhibited lower IC50 value. While docking and computational studies infer that compound 3c is a good Nrf2 activator and radical scavenger with highest docking score and lower energy gaps and IP values compared to references. Hence, it might be considered for further molecular studies for the treatment of inflammatory diseases through Nrf2-ARE-Keap1 pathway. Communicated by Ramaswamy H. Sarma.HighlightsChloro-substituted hydroxychalcones, hydroxyflavanones and hydroxyflavindogenides were synthesized.Antioxidant potential was accessed, compound 1a exhibited good antioxidant potential.In silico study was performed with Keap1, compound 3c have shown highest docking score with Keap1.DFT approach was used to explore the structure activity relationship.

Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives.

A new series of 1,3,4-oxadiazoles derivatives was synthesized, characterized, and evaluated for their in vitro and in vivo anti-thrombotic activity. Compounds (3a⁻3i) exhibited significant clot lysis with respect to reference drug streptokinase (30,000 IU), and enhanced clotting time (CT) values (130⁻342 s) than heparin (110 s). High affinity towards 1NFY with greater docking score was observed for the compounds (3a, 3i, 3e, 3d, and 3h) than the control ligand RPR200095. In addition, impressive inhibitory potential against factor Xa (F-Xa) was observed with higher docking scores (5612⁻6270) with Atomic Contact Energy (ACE) values (-189.68 to -352.28 kcal/mol) than the control ligand RPR200095 (Docking score 5192; ACE -197.81 kcal/mol). In vitro, in vivo, and in silico results proposed that these newly synthesized compounds might be used as anticoagulant agents.