Search

Abstract Although giant fennel is recognized as a “superfood” rich in phytochemicals with antioxidant activity, research into the antibacterial properties of its fruits has been relatively limited, compared to studies involving the root and aerial parts of the plant. In this study, seven solvents—acetone, methanol, ethanol, ethyl acetate, chloroform, water, and hexane—were used to extract the chemical constituents of the fruit of giant fennel (Ferula communis), a species of flowering plant in the carrot family Apiaceae. Specific attributes of these extracts were investigated using in silico simulations and in vitro bioassays. High-performance liquid chromatography equipped with a diode-array detector (HPLC–DAD) identified 15 compounds in giant fennel extract, with p-coumaric acid, 3-hydroxybenzoic acid, sinapic acid, and syringic acid being dominant. Among the solvents tested, ethanol demonstrated superior antioxidant activity and phenolic and flavonoid contents. F. communis extracts showed advanced inhibition of gram-negative pathogens (Escherichia coli and Proteus mirabilis) and variable antifungal activity against tested strains. Molecular docking simulations assessed the antioxidative, antibacterial, and antifungal properties of F. communis, facilitating innovative therapeutic development through predicted compound–protein interactions. In conclusion, the results validate the ethnomedicinal use and potential of F. communis. This highlights its significance in natural product research and ethnopharmacology.

Bioactive compounds are naturally occurring substances that have the ability to have physiological impacts on the human body. Due to their potential health advantages and their function in preventing and treating a variety of serious health risks, also this substances shown a high antibacterial and antibiofilm activities against bacteria that can affect health. Therefore, the purpose of the current investigation was to test different bioactive compounds (Thymol, Quercetin, Epicatechin gallate, Gallic acid, Coumarin, Caffeic acid, Tannic acid, Apigenin, Carvacrol, Carvone, Beta ionone and Eucalyptol), in order to see there effect against B. cereus. Additionally, the contact angle method was used to examine the influence of those substances on the physicochemical characteristics of PLA 3D printing material and there antiadhesive effect against bacteria studied. According to the antibacterial activities it should be noted that Carvacrol, Tannic acid and Epicatechin gallate were the most active against B. cereus bacteria. The measurements of the contact angle showed a substantial change in the physicochemical characteristics of 3D printing PLA, indicating an improvement in the electron donor character after treatment, and significantly changed the surface hydrophobicity following treatment from hydrophobe PLA to hydrophile PLA after treatement, we can also see that B. cereus can adhere to PLA before treatment but after treatment with bioactive compounds it has become unfavorable which means that our select compounds are indeed active. After the use of computational methods like ADMET analysis, molecular docking and dynamic analysis, it was practical to better understand the physicochemical and pharmacokinetic proprieties, drug-likeness, antibacterial antiadhesive properties of the studied phytocomponents.

Life-threatening diseases like tuberculosis have raised concerns in the medical and scientific communities. The damage-causing disease makes the scientific community employ the in-silico approach for design of new inhibitors that can inhibit or retard the havoc caused by this deadly disease. The insilico approach was used in this study to create a mathematical model with promising molecular properties, and receptors from the library were used to screen compounds and estimate the kinetic ability of the screened inhibitors that can cure this disease. 2D molecular properties evolved in the built model with high predictive ability. Three inhibitors x, y, and z emerged with better and higher molecular properties, the lowest binding energy (and higher binding affinity), and a better pharmacokinetic assessment compared to the template used in designing the effective compounds, with binding affinities of -15.56 kcal/mol, -18.51 kcal/mol, and -18.58 kcal/mol, respectively. Virtual screening of these compounds showed that they have good binding energy and excellent docking positions with the inhibiting potential of the receptor. Also, pharmacokinetic predictions and ADMET, depict orally active ability of the inhibitors, possess good human intestinal absorption, and violate none of the RO5 as potential drug candidates to cure this disease. Hence, further laboratory tests are recommended for these to determine their toxicities and biological assays.

Tacrine was originally used as a palliative treatment for Alzheimer's disease (AD). But early applications soon revealed a number of its side effects on human health. That's why we decided to examine the effectiveness of novel tacrine derivatives known for their potent inhibition of GluN2B-NMDA receptors, to discover the leading candidates for treating AD in terms of safety and molecular stability towards NMDA receptors. As a result, CoMFA and CoMSIA models were generated using 3-dimensional quantitative structure-activity relationships (3D-QSARs) study, indicating that Electrostatic, Hydrophobic, and Steric fields have a vital function in the NMDAR-antagonizing activities. The predictive exactitude of the generated CoMFA model (Q2cv = 0.699, R2 training = 0.980, R2 test = 0.737) and the top model of CoMSIA (Q2cv = 0.646, R2 training = 0.867, R2 test = 0.761) has been successfully tested in both internal and external validations. The pharmacokinetics properties of in-silico ADME-Toxicity confirm the safety of C24 and C27 compounds, which were discovered to be free from any skin allergy toxicity and hepatotoxic effects, and would be able to passively break through the blood-brain barrier and ultimately penetrate the central nervous system with a very good level of absorption (HIA exceeding 95 %). The molecular docking results indicate that non-toxic inhibitors interact specifically with Gln110, Ser132, and Tyr109 amino acid residues as the main active sites of the transport protein encoded as 5EWJ.pdb. At last, the intermolecular mechanisms detected by the examined ligands labeled C24, and C27, revealed excellent levels of molecular stability towards the targeted protein along one hundred nano-seconds of molecular dynamics time.Therefore, C24 and C27 chemical compounds are strongly recommended to treat AD, due to their considerable similarity to drug candidates and high levels of molecular stability.

Overexpression of polo-like kinase 1 (PLK1) has been found in many different types of cancers. With its essential role in cell proliferation, PLK1 has been determined to be a broad-spectrum anti-cancer target. In this study, 3D-QSAR, molecular docking, and molecular dynamics (MD) simulations were applied on a series of novel pteridinone derivatives as PLK1 inhibitors to discover anti-cancer drug candidates. In this work, three models—CoMFA (Q² = 0.67, R² = 0.992), CoMSIA/SHE (Q² = 0.69, R² = 0.974), and CoMSIA/SEAH (Q² = 0.66, R² = 0.975)—of pteridinone derivatives were established. The three models that were established gave Rpred2 = 0.683, Rpred 2= 0.758, and Rpred 2= 0.767, respectively. Thus, the predictive abilities of the three proposed models were successfully evaluated. The relations between the different champs and activities were well-demonstrated by the contour chart of the CoMFA and CoMSIA/SEAH models. The results of molecular docking indicated that residues R136, R57, Y133, L69, L82, and Y139 were the active sites of the PLK1 protein (PDB code: 2RKU), in which the more active ligands can inhibit the enzyme of PLK1. The results of the molecular dynamic MD simulation diagram were obtained to reinforce the previous molecular docking results, which showed that both inhibitors remained stable in the active sites of the PLK1 protein (PDB code: 2RKU) for 50 ns. Finally, a check of the ADME-Tox properties of the two most active molecules showed that molecular N° 28 could represent a good drug candidate for the therapy of prostate cancer diseases.