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Abstract The issue of antibiotic resistance in pathogenic microbes is a global concern. This study was aimed to explore in silico and in vitro analysis of the antibacterial efficacy of different natural ligands against bacterial activity. The ligands included in the study were Propolis Neoflavanoide 1, Carvacrol, Cinnamaldehyde, Thymol, p-benzoquinone, and Ciprofloxacin (standard drug S*). The outcomes of molecular docking revealed that Propolis Neoflavaniode-1 showed a highly significant binding energy of − 7.1 and − 7.2 kcal/mol for the two gram-positive bacteria, as compared to the gram-negative bacteria. All ligands demonstrated acute toxicity (oral, dermal), except for Propolis Neoflavanoide 1 and S* drugs, with a confidence score range of 50–60%. Using a molecular dynamic simulation approach, we investigated Propolis Neoflavaniode-1’s potential for therapeutic use in more detail. An MD simulation lasting 100 ns was performed using the Desmond Simulation software to examine the conformational stability and steady state of Propolis Neoflavaniode-1 in protein molecule complexes. Additionally, in vitro studies confirmed the antimicrobial activity of Propolis Neoflavaniode 1 by increasing the zone of inhibition against Gram-positive bacteria, p

Inflammatory diseases are associated with life-threatening syndromes like hepatitis, cancer, and trauma injury while some decrease the quality of life such as rheumatism, arthritis, and tuberculosis. 1,2-Diazoles (pyrazolines) play a vital role in COX-2 inhibition thus dinitro-tetrahydrocarbazole linked pyrazolines have been synthesized and endeavor to screen for anti-inflammatory, antioxidant and molecular docking studies. For this purpose, 6,8-dinitro-acetyl-2,3,4,9-tetrahydrocarbazole (I), aromatic aldehydes (IIa-e) and hydrazines (IIIa-b) were combined via multicomponent reaction approach under the influence of microwave irradiations to afford pyrazolines (1–10). All new molecules were screened for in vitro anti-inflammatory activity by human red blood cells membrane stabilization, antioxidant potential by2,2-diphenyl-1-picrylhydrazyl,2,2´-azinobis (3-ethylbenzo thiazoline)-6-sulphonic acid, lipid peroxidation, and total antioxidant capacity assays along with cytotoxicity by brine shrimp lethality assay. Molecular docking was performed by using the Auto Dock program. Both disubstituted and trisubstituted diazoles showed excellent membrane stabilizing effects, (91.89 % and 77 %, respectively). The presence of phenol, furan, thiocarbamide, and chloro-moieties have the most prominent effect. Toxicity results indicated that compounds were less toxic at the tested dose (0.1 mg/ml). The antioxidant study showed that compound 2 was more active showing low IC50 values (32.2 and 39.2 µg/ml) in DPPH and total phenolic contents assays respectively. Compound 3 (44.0 µg/ml) showed the highest potential assay in ABTS radical neutralization assay while compound 7 (65.0 µg/ml) showed maximum potential in lipid peroxidation. All diazoles (1–10) were screened for in vitro anti-inflammatory potential where disubstituted diazoles were found better than trisubstituted analogs and exhibited significant antioxidant potential. Molecular docking of diazoles showed a good correlation of their anti-inflammatory activity with p38α MAPK, COX-2, and 5-LOX enzymes that are molecular therapeutic targets of inflammation.

Herein, we demonstrate a facile and green route for the synthesis of silver nanoparticles (AgNPs) from silver nitrate and seed extracts of different vegetable seeds of Brassicaceae family. All the nanocomposites were fully characterized in the solid-state via various techniques such UV–vis spectrophotometer (UV–Vis); x-ray diffraction (XRD), High-resolution transmission electron microscopy (HR-TEM), energy-dispersive x-ray spectroscopy (EDS), and Fourier transform infrared (FTIR) spectrometry. The experimental parameters such as variation in seeds extract concentration, temperature, stirring time and pH were noted and optimum condition of concentration (20 ml), temperature (80 °C) and pH 8.5 was selected for the synthesis of NPs. Optical absorbance of AgNPs at ≈425 nm indicated the formation of metallic silver through surface plasmon resonance. The successful capping of biological macromolecules was confirmed by FTIR spectroscopy. XRD pattern depicted the formation of face-centered cubic silver nano-composite with average crystal size ranges from ≈14–20 nm. Bio-synthesized Ag nanoparticles showed enhanced antibacterial potential against gram-positive ( B. safensis , B. subtilis , B. pumilis and S. aureus ) and negative gram ( E. coli and S.typhi ) strains by disc diffusion method. Highest antimicrobial activity was given by sample S3 (17 mm) against B . pumilis whereas, sample S2 and S5 also showed significant bactericidal potential against B . pumilis that is 15 mm. While highest zone of inhibition for sample S1 and S4 is 14 mm.