This study focused on developing new inhibitors for the MCF-7 cell line to contribute to our understanding of breast cancer biology and various experimental techniques. 3D QSAR modeling was used to ...design new tetrahydrobenzo4, 5thieno2, 3-dpyrimidine derivatives with good characteristics. Two robust 3D-QSAR models were developed, and their predictive capacities were confirmed through high correlations CoMFA (Q 2 = 0.62, R 2 = 0.90) and CoMSIA (Q 2 = 0.71, R 2 = 0.88) via external validations (R 2 ext = 0.90 and R 2 ext = 0.91, respectively). These successful evaluations confirm the potential of the models to provide reliable predictions. Six candidate inhibitors were discovered, and two new inhibitors were developed in silico using computational methods. The ADME-Tox properties and pharmacokinetic characteristics of the new derivatives were evaluated carefully. The interactions between the new tetrahydrobenzo4, 5thieno2, 3-dpyrimidine derivatives and the protein ERα (PDB code: 4XO6) were highlighted by molecular docking. Additionally, MM/GBSA calculations and molecular dynamics simulations provided interesting information on the binding stabilities between the complexes. The pharmaceutical characteristics, interactions with protein, and stabilities of the inhibitors were examined using various methods, including molecular docking and molecular dynamics simulations over 100 ns, binding free energy calculations, and ADME-Tox predictions, and compared with the FDA-approved drug capivasertib. The findings indicate that the inhibitors exhibit significant binding affinities, robust stabilities, and desirable pharmaceutical characteristics. These newly developed compounds, which act as inhibitors to mitigate breast cancer, therefore possess considerable potential as prospective drug candidates.
To evaluate the effectiveness of eco-friendly treatments based on detergents classified as non-hazardous and black soap on the pest
Koch 1836, and their predators (
Athias-Henriot, 1960,
sp.,
...Athias-Henriot, 1957), different treatments were applied to citrus orchards planted with Valencia late (Orange) in the Mechraa Belksiri region of Morocco (T0 = control experiment; T1 = spirodiclofen 0.5 L/Ha; T2 = 125 L/Ha (5%) of black soap; T3 = detergent; 4 L/Ha of Oni product + 2 L/Ha of Tide product). The results obtained during the whole monitoring period indicated that the three treatments used, namely spirodiclofen, black soap, and detergents, ensured a reduction in the rate of population of the pest
compared to the untreated plot. In the untreated plot, the average was 45.01 A± 4.90 mobile forms, while the plot treated with spirodiclofen it was only 21.10 C ± 2.71, the black soap 31.49 B ± 3.35, and in the plot treated with detergents, the average was similar to that obtained by spirodiclofen (22.90 C ± 2.18). On the predators (
,
, and
sp.), the black soap and the treatment with detergents were less harmful compared to the chemical spirodiclofen.
The increase in antibiotic residues poses a serious threat to ecological and aquatic environments, necessitating the development of cost-effective, convenient, and recyclable adsorbents. In our ...study, we used cellulose-based layered double hydroxide (LDH) as an efficient adsorbent and nanocarrier for both sulfamethoxazole (SMX) and cefixime (CFX) residues due to their biodegradability and biocompatibility. Chemical processes are measured according to green chemistry metrics to identify which features adhere to the principles. A GREEnness Assessment (ESA), Analytical GREEnness Preparation (AGREEprep), and Analytical Eco-Scale Assessments (ESA) were used to assess the suitability of the proposed analytical method. We extensively analyzed the synthesized CoFe LDH/cellulose before and after the adsorption processes using XRD, FTIR, and SEM. We investigated the factors affecting the adsorption process, such as pH, adsorbent dose, concentrations of SMX and CFX and time. We studied six nonlinear adsorption isotherm models at pH 5 using CoFe LDH, which showed maximum adsorption capacities (qmax) of 272.13 mg/g for SMX and 208.00 mg/g for CFX. Kinetic studies were also conducted. The 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay was performed on Vero cells in direct contact with LDH nanocomposites to evaluate the cytotoxicity and side effects of cellulose-based CoFe LDH. The cellulose-based CoFe LDH nanocomposite demonstrated excellent cytocompatibility and less cytotoxic effects on the tested cell line. These results validate the potential use of these unique LDH-based cellulose cytocompatible biomaterials for water treatment applications. The cost of the prepared adsorbents was investigated.
•Cellulose-based layered double hydroxide (LDH) as an adsorbent•Removal of drug residues.•A GREEnness Assessment (ESA), Analytical GREEnness Preparation (AGREEprep), and Analytical Eco-Scale Assessments (ESA).•Evaluation of the cytotoxicity.•Cost analysis.
Breast and colon cancers are leading causes of cancer-related deaths globally. Plants are a potential source of natural products that may be used for the treatment of cancer. Ferula hermonis (FH) is ...reported to have diverse therapeutic effects. However, there are few reports on the in vitro anticancer potential of FH extract. Our results showed that the Ferula hermonis root hexane extract (FHRH) can induce dose-dependent cytotoxic effects in breast and colon cancer cells with MTT IC50 values of 18.2 and 25 μg/ml, respectively. The FHRH extract induced apoptosis in both breast and colon cancer cells; this was confirmed by light and nuclear staining, q-PCR, and caspase 3/7 activation. This study also demonstrated the antitumor activity of FHRH in 9,10-dimethylbenzαanthracene DMBA-induced rodent mammary tumor model. The GC/MS analysis revealed the presence of 3,5-Dimethylbenzenemethanol, Alpha-Bisabolol, Alpha-pinene, Beta-pinene, and Baccatin III that have various pharmacological potentials. Overall, the present study suggests that FHRH extract possesses anticancer potential which is mediated through apoptotic effects in MDA-MB-231 and LoVo cells. The present study also considered a basis for further investigations into the potential use of FHRH extract as an anticancer therapy for breast and colon cancers.
Current treatments for complex diseases have remarkable side effects that negatively impact patients’ quality of life. Thus, natural compounds with fewer side effects represent a promising source for ...safe drugs. The genus Senecio is widely used in folk medicine due to its various pharmacological properties. In the present study, the total phenolic content of Senecio glaucus, which is grown in Saudi Arabia, was assessed using the Folin-Ciocalteau colorimetric method. Scavenging DPPH and ABTS assays were utilized to determine the antioxidant properties of S. glaucus fractions, and MTT assay was used to screen the cytotoxic activity of S. glaucus against various cancer cells. In addition, HPLC-UV was utilized to detect the presence of two phenolic acids, namely, vanillic acid (VA) and gallic acid (GA). Among all fractions tested, S. glaucus chloroform fraction (SGCF) yielded the highest value (125.3 mg·GA/g) in terms of total phenolic content. SGCF also exhibited the highest scavenging activities (76.7 and 74.1%) on both DPPH and ABTS assays, respectively. Similarly, SGCF also possessed the most potent cytotoxic activity against the MCF-7 cell line, with an IC50 value of 41.8 μg/ml. The validated HPLC method confirmed the presence of VA (4.8 μg/mg DW) and GA (3.9 μg/mg DW) in SGCF. Overall, our data show that S. glaucus had antioxidant and cytotoxic properties. A developed validated HPLC method which could be helpful for quantifying phenolic compounds in S. glaucus was established.
The essential oil of
(Konig ex Roxb.) Benth. (Synonym:
, Lamiaceae) collected from Saudi Arabia was studied utilizing GC and GC/MS. Forty four constituents were identified, representing 96.8% of the ...total oil. The
essential oil (MDEO) was characterized by a high content of oxygenated monoterpenes (76.2%). Camphor (54.3%) was the major compound in MDEO followed by 1,8-cineole (12.2%) and camphene (10.4%). Moreover, MDEO was assessed for its cytotoxic, antimicrobial, and antioxidant activities. MDEO demonstrated an interesting cytotoxic activity against all cancer cell lines with IC
values of 83.6 to 91.2 μg/mL, especially against MCF-7 cancer cells. Using labeling with annexin VFITC and/or propidium iodide (PI) dyes and flow cytometer analysis, the apoptosis induction was quantitatively confirmed for MCF-7 cells. The MDEO exhibited a considerable antimicrobial activity against all bacterial and fungal strains with minimum inhibitory concentration (MIC)-values of 0.07 to 1.25 mg/mL. The most sensitive microbial strain was
(MIC: 0.07 mg/mL). Minimum bactericidal concentration (MBC) or minimum fungicidal concentration (MFC) values were determined one time higher than that of MIC's. Additionally, the MDEO revealed a strong activity for reducing β-carotene bleaching with a total antioxidant value of 72.6% and significant DPPH free radical scavenging activity (78.4%) at the concentration 1000 μg/mL.
plants have a significant place in traditional medicine due to their numerous therapeutic properties, including their anti-tumor effects, which have been observed in several species. In the current ...study, a phytochemical investigation of
methanolic extract led to the isolation and characterization of four secondary metabolites from the chloroform (CHCl
) and ethyl acetate (EtOAc) fractions, which are reported for the first time in this species. One of the constituents, saudiarabicain F (
), is a rare C-19 oxidized ingol-type diterpenoid that has not been previously reported. The structures of these compounds were determined by extensive spectroscopic (HR-ESI-MS, 1D and 2D NMR) analyses. The anticancer properties of the
crude extract, its fractions and its isolated compounds were examined against several cancer cells. The active fractions were evaluated for their effects on cell-cycle progression and apoptosis induction using flow cytometry. Furthermore, RT-PCR was employed to estimate the gene-expression levels of the apoptosis-related genes. It was demonstrated that the
CHCl
and EtOAc fractions suppressed the proliferation of the cancer cells. The MCF-7 cells were the most sensitive to both fractions, with IC
values of 22.6 and 23.2 µg/mL, respectively. Notably, both fractions caused cell-cycle arrest in the G2/M phase of the treated MCF-7 cells. The inhibition of the MCF-7 cells' proliferation was also linked with apoptosis induction by flow-cytometry analysis. Additionally, the activation of apoptosis by both fractions was demonstrated by an increase in the ratio of Bax to Bcl-2, with an increase in the expression of caspase-7. Among the isolated compounds, glutinol (
) showed potent activity against the MCF-7 cell line, with an IC
value of 9.83 µg/mL. Our findings suggest that
has apoptosis-inducing effects and shows promise as a potential source of new chemotherapeutic drugs.
Background. Lichens present a complex symbiotic relationship between a filamentous fungus, photoautotrophic partner (algae or cyanobacteria), and bacterial community. The Objective of the Study. This ...study aimed at investigating the chemical composition and cytotoxic, antioxidant, and antimicrobial activities of acetone extracts of Moroccan Evernia prunastri (E. prunastri), Ramalina farinacea (R. farinacea), and Pseudevernia furfuracea (P. furfuracea). Materials and Methods. The phytochemical analysis was carried out by HPLC-UV. The cytotoxic effect was assessed on human prostate cancer (22RV1), human colon carcinoma (HT-29), human hepatocellular carcinoma (Hep-G2), and Hamster ovarian cancer (CHO) cells lines by WST1 assay. The antioxidant power was assessed by DPPH and FRAP assays. The antibacterial effect was obtained using the broth microdilution method. Results. The findings of phytochemical analysis showed that the lichens studied possess interesting bioactive molecules such as physodalic acid, evernic acid, and usnic acid, as well as protocetraric acid. According to the American National Cancer Institute guidelines, the WST-1 test showed that all crude extracts did not show significant cytotoxic effects against all concerous cell lines, and IC50 values ranged from 42.30 to 140.24 µg/mL. Regarding the antioxidant activity, P. furfuracea extract showed the highest free-radical-scavenging ability (IC50 = 498.40 µg/mL). The most potent antibacterial extract was recorded for P. furfuracea extract with a minimum inhibitory concentration (MIC) ranging from 0.039 to 0.31 mg/mL. Conclusion. In this research work, we report that the studied lichen extracts exhibit an important biological effect, supporting that lichens represent a hopeful source of original natural products for the research of new bioactive molecules having a pharmaceutical interest.
Consider the medicinal usefulness and ethnomedicinal uses referring to Marrubium vulgare; the CH3OH extract of whole plant was investigated for the antiproliferative, effect and toxicological ...screening. Its antiproliferative effect was evaluated against A549 (lung), HepG2 (Liver), MDA-MB-231 (breast) and MCF-7 cancer cell-lines. Doxorubicin was used as a positive control. Toxicological evaluation of the Marrubium vulgare methanol extract (MVM) was carried out in zebrafish embryos. The MVM showed more effective inhibition against MCF-7and MDA-MB-231 breast-cancer cells. The IC50 value ranged from 43.5 to 223.5 μg/mL. In term of IC50 MVM showed a strong antiproliferative effect averse to MDA-MB-231 and MCF-7 in terms of IC50 values (43.5 and 46.5 μg/mL respectively). Lethal concentration of MVM in zebrafish embryos remained 5 µg/ml. The results obtained from zebrafish embryos tests indicates that the extract is toxic at some level and should be used carefully or avoid it during the pregnancy.
Pulicaria arabica has been traditionally utilized in folk medicine for various purposes such as ulcer treatments as well as antidiarrheal agent. Herein, the chemical profiles of Pulicaria arabica ...essential oils (PAEOs) and the in vitro antiproliferative effect of PAEOs were investigated. Hydrodistillation was employed to prepare PAEOs which were then characterized by GC/MS, while the antiproliferative effects were investigated by MTT assay as well as flow cytometric and RT-PCR analysis. Sixty-four (99.99 %) constituents were recognized from PAEOs. Carvotanacetone (36.97 %), (-)-carvomenthone (27.20 %) and benzene, 2-(1,1-dimethylethyl)-1,4-dimethoxy- (6.92 %) were the main components. PAEOs displayed IC50 values ranging from 30 to 50 μg/mL. DNA content analysis revealed that A549 cells exposed to PAEOs exhibited an increase in G1 cells population. The flow cytometry analysis results also showed that the PAEOs antiproliferative effect was mediated via apoptosis induction. Furthermore, a modulation in the pro-apoptotic markers (caspase-3 and Bax) and anti-apoptotic (Bcl-2) was also observed. In conclusion, PAEOs exhibited a moderate anti-proliferative effect on A549 cells through modulating the cell cycle progression and apoptosis initiation. These findings could offer a potential therapeutic use of PAEOs in lung cancer treatment.
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