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The antioxidant properties of the methanol extract of leaves and flowers of Erica arborea and the ethyl acetate, butanol and water soluble fractions were investigated. The ethyl acetate extract was found to be the richest for phenolic and flavonoid content which showed the highest antioxidant activity. [ABSTRACT FROM AUTHOR]

Ethnobotanical Relevance: For centuries, the aerial parts of Sideritis species have been known for their medicinal properties as herbal teas. Although the antioxidant and anti-inflammatory properties of the genus have been widely documented, the underlying mechanisms are yet to be sufficiently clarified., Aim of the Study: We investigated the anti-inflammatory and anticancer activities of phytochemicals of the Sideritis genus., Material and Methods: Through literature mining, a chemical library containing 657 components of the Sideritis genus was formed. We studied these compounds for binding to NLRP3 and NF-κB proteins in silico by virtual drug screening and molecular docking, and in vitro by microscale thermophoresis (MST). Liquid chromatography-high-resolution mass spectrometry analysis (LC-HRMS) was performed in the Sideritis extracts. One of the identified compounds, verbascoside, was investigated for its cytotoxic activity by mining a panel of 49 tumor cell lines in the data repository of the National Cancer Institute (NCI, USA)., Results: Virtual screening and molecular docking results highlighted two compounds targeting both proteins of interest, i.e., verbascoside (acteoside) and apigenin 7,4'-bis(trans-p-coumarate), as both had lowest binding energies of less than -10 kcal/mol. Using MST, we then verified that both compounds bound to the target proteins. Verbascoside bound to NLRP3 and NF-κB with K d values of 0.67 ± 0.18 μM and 0.01 ± 0.08 μM, while apigenin 7,4'-bis(trans-p-coumarate) had K d values of 4.60 ± 1.66 μM and 0.27 ± 0.75 μM, respectively. Verbascoside was abundant in the Sideritis extracts, according to LC-HRMS analysis. Since inflammation is strongly related to carcinogenesis, we investigated the anticancer activity of verbascoside in the second part of this study. We investigated the activity of verbascoside in 49 tumor cell lines of the NCI. Comparing its activity with 81 standard anticancer drugs revealed numerous interactions with DNA-damaging agents (alkylators, topoisomerase I/II inhibitors, antimetabolites), indicating that verbascoside may also affect the DNA of tumor cells. We further investigated the involvement of verbascoside in several main drug resistance mechanisms, i.e., ABC transporters, oncogenes, tumor suppressors, cellular proliferation rates, and other parameters. Except for the correlation to the mutational status of NRAS, no other significant relationships were found, indicating that verbascoside is not involved in most of the common drug resistance mechanisms. Two-dimensional cluster analysis-based heatmap generation of a proteomic profile from 40 out of 3171 proteins revealed a significant correlation between the expression of these proteins in 49 tumor cell lines, and the cellular response to verbascoside. This indicates that the presence of these proteins is a determinant for sensitivity or resistance to this natural product., Conclusion: The database established here represents a valuable resource for the screening of bioactivites of the Sideritis genus. The experimental validation of the anti-inflammatory and cytotoxic activities of selected compounds proved that virtual drug screening and molecular docking are suitable tools for the identification of putative drug candidates. Verbascoside was among the top 10 compounds binding to two key anti-inflammatory proteins, NLRP3 and NF-kB. Additionally, data from the NCI indicate that verbascoside is not linked to main drug resistance mechanisms., Competing Interests: Declaration of competing interest As corresponding author, I declare on behalf of all authors that there is no conflict of interest., (Copyright © 2024 The Authors. Published by Elsevier B.V. All rights reserved.)

In this study, the binding behavior of β-sitosterol with lysozyme (L ZM ) was elucidated by surface plasmon resonance (SPR), computational molecular docking and molecular dynamics simulation studies. Chicken egg white lysozyme (CEWL ZM ) served as a model protein. Tri-N-acetylchitotriose (NAG 3 ) was used in the redocking experiments to generate precise binding location of the protein. β-sitosterol displayed a slightly better binding energy (-6.68±0.04 kcal/mol) compared to NAG 3 . Further molecular dynamics simulations and MMPBSA analysis revealed that residues Glu35, Gln57-Asn59, Trp62, Ile98, Ala107 and Trp108 contribute to the binding energy. Then, 2.5 mg/mL CEWL ZM , 1X PBS buffer (pH 7.4) as running and coupling buffers, 30 μL/min as flow rate were applied for SPR analysis. Serial β-sitosterol injections (20-150 μM) were performed through SPR sensor surface. According to SPR binding study, K D value for β-sitosterol-CEWL ZM binding interaction was calculated as 71.34±9.79 μM. The results could provide essential knowledge for nutrition, pharmaceutical science, and oral biology., (© 2024 Wiley-VHCA AG, Zurich, Switzerland.)

In this comprehensive screening study, the chemical composition, and cytotoxic, antimicrobial, and anticholinergic activities of the green algae Penicillus capitatus, collected from Antalya-Türkiye, were determined as in vitro and in silico. GC-MS analysis of the hexane extract revealed a high content of fatty acids, with hexadecanoic acid constituting half of the total fatty acid content. LC-HRMS analysis of the DCM:MeOH extract identified ascorbic acid as the most abundant compound, followed by (-)-epigallocatechin and salicylic acid. The DCM:MeOH extract exhibited potent cytotoxicity against MDA-MB-231 and MCF7 breast cancer cell lines, outperforming doxorubicin with lower IC 50 values and a higher selectivity index. Additionally, the extract demonstrated significant antimicrobial activity against Staphylococcus aureus, Escherichia coli, and Candida albicans, along with selective inhibition of acetylcholinesterase (hAChE) over butyrylcholinesterase (hBChE). Molecular docking and dynamics studies revealed that apigenin-7-O-glucoside and epigallocatechin form stable interactions with estrogen receptor alpha (ERα) and hAChE, suggesting their potential as inhibitors. In silico ADME studies indicated favorable pharmacokinetic profiles for the detected compounds, supporting their potential as drug candidates. The promising cytotoxic activity of the P. capitatus extracts, coupled with significant antimicrobial properties and selective hAChE inhibition, highlights their therapeutic potential for breast cancer treatment, infection management, and neurodegenerative disease intervention., (© 2024 Wiley-VHCA AG, Zurich, Switzerland.)

Context: The genus Sideritis L. (Lamiaceae) is represented by 46 species in Turkey with an 79% endemism ratio, 42 of 46 belonging to the section Empodoclia., Objective: In this review article, Sideritis species growing in Turkey have been evaluated for phytochemical constituents and biological activities., Methods: The data for the isolates, components and extracts of the Anatolian Sideritis species and their bioactivity studies were retrieved from the main databases WoS, Scopus and PubMed from 1975 until 31 December 2022., Results: In this review article, terpenoids, flavonoids, phenolics and other secondary metabolites isolated from Turkish Sideritis species were reported. Anatolian Sideritis species, which primarily consist of monoterpenes and sesquiterpenes, were studied in detail. Sideritis plants are represented by 46 species in Turkey, and 25 of them were investigated for their diterpenoids through isolation or LC-MS studies. Most of the diterpenoids of Turkish Sideritis species have ent -kaurene skeleton, among them linearol, siderol, 7- epi candicandiol and sideridiol were found to be the main compounds. Exceptionally, labdane, pimarane and beyerene diterpenoids were only found in a few species. For phenolics and flavonoids, only 12 species were investigated until now, and they were found to be rich in phenylethanoid glycosides and flavonoid glycosides. In terms of activity, most of the species were tested for antioxidant activity, followed by antimicrobial and anti-ulcer/anti-inflammatory activities. Their cytotoxic, enzyme inhibitory, antinociceptive and antistress activities were less frequently studied., Conclusions: Sideritis species should be considered promising therapeutic agents in the treatment of upper respiratory tract and ulcer/inflammatory diseases.

The use of medicinal plants for treating various diseases dates back thousands of years and has been a part of many cultures around the world. Various parts of plants, including roots, leaves, and flowers, and their extracts have been used to develop remedies to cure different ailments like fever, pain, inflammation, infections, among others. In this research, the aerial parts of both Salvia varieties were extracted with ethanol and water to obtain infusion and decoction, separately. S . sericeotomentosa var. hatayica Celep & Doğan (SH) and Salvia sericeotomentosa Rech. f. var. sericeotomentosa (ST) plants were chemically analyzed for polar compounds using LC-HRMS for the first time. All SH and ST extracts were found to be very rich in rosmarinic acid, salvianolic acid B, hispidulin-7- O -glucoside, and caffeic acid. The study also investigated the antiinflammatory and carbonic anhydrase inhibition properties of the most abundant secondary metabolites extracted from SH and ST. In silico studies were conducted for the first time to explore the effects of these metabolites on TNF-α, iNOS, and human carbonic anhydrase isoenzymes (hCAI and hCAII). Salvianolic acid B should be considered a strong antiinflammatory agent and a carbonic anhydrase I and II inhibitors due to low binding energy scores with the tested enzymes (TNF-α: -12.391 kcal/mol), (iNOS: -7.547 kcal/mol), (hCAI: -7.877 kcal/mol), and (hCAII: -4.312 kcal/mol)., (© TÜBİTAK.)

Herein, new derivatives of α,β-unsaturated ketones based on oleanolic acid (4 a-i) were designed, synthesized, characterized, and tested against human prostate cancer (PC3). According to the in vitro cytotoxic study, title compounds (4 a-i) showed significantly lower toxicity toward healthy cells (HUVEC) in comparison with the reference drug doxorubicin. The compounds with the lowest IC 50 values on PC3 cell lines were 4 b (7.785 μM), 4 c (8.869 μM), and 4 e (8.765 μM). The results of the ADME calculations showed that the drug-likeness parameters were within the defined ranges according to Lipinski's and Jorgensen's rules. For the most potent compounds 4 b, 4 c, and 4 e, a molecular docking analysis using the induced fit docking (IFD) protocol was performed against three protein targets (PARP, PI3K, and mTOR). Based on the IFD scores, compound 4 b had the highest calculated affinity for PARP1, while compound 4 c had higher affinities for mTOR and PI3K. The MM-GBSA calculations showed that the most potent compounds had high binding affinities and formed stable complexes with the protein targets. Finally, a 50 ns molecular dynamics simulation was performed to study the behavior of protein target complexes under in silico physiological conditions., (© 2023 Wiley-VHCA AG, Zurich, Switzerland.)

This study investigated the preventive health behaviors against the COVID-19 outbreak in Turkey according to the health belief model. The relationships between perceived susceptibility, severity, benefits, barriers, and preventive health behaviors were examined. 1401 participants consisting of 992 (70.8%) females and 409 (29.3%) males participated in an online survey. Independent groups t-test, hierarchical regression analysis and Process Macro were used for analyses. The findings showed that women perceived higher levels of severity of the disease and the benefits of preventive health behaviors than men. Men perceived more barriers to preventive health behaviors. The levels of anxiety and preventive health behaviors of women were higher than men. In regression analysis, male gender and perceived barriers were found as risk factors for preventive health behaviors. However, female gender, perceived severity, and benefits were protective factors for preventive health behaviors. People with low and moderate anxiety levels were more likely to comply with preventive health behaviors.

Objective: This study aimed to evaluate the effect of the coronavirus disease-19 (COVID-19) pandemic on obstetrics and gynecology residency in Turkey., Materials and Methods: A 40-item questionnaire was prepared by the European Network of Trainees in Obstetrics and Gynecology. The survey included four parts, namely, workload, training aspects, trainees' health and safety, and women's and maternal health, conducted between April 2020 and September 2020. The submission of the questionnaire was voluntary., Results: A total of 103 trainees from 28 cities responded to the survey. The mean duration of training was 2.5 years, and first- to fifth-year residents were included. In this study, 66 trainees (65.3%) were deployed in COVID-19 units, and the number of working hours was 84 hours per week. Moreover, 67% of the trainees reported insufficient outpatient clinic experience to meet education targets. Almost all trainees (101 of 103) trainees reported that the number of surgeries and/or elective surgeries decreased or were canceled. In addition, 63% and 68% of the trainees reported that their surgical skills were hindered by the reduced number of surgeries and dissatisfaction by not achieving a sufficient number of surgeries, respectively. Overall, 71% (n=73) were worried about their training. Only 45 trainees (43.6%) have raised their concerns to their program coordinators. Trainees in Turkey experienced a decrease in the workload during the first COVID-19 wave by 62% (n=64). In average, trainees worked nearly 30 h less than their usual workweek. Only 5% of the trainees (n=5) worked from home. Trainees claimed to have used sufficient personal protective equipment, and 66% (n=68) could keep their social distance in the hospital. The availability of health care was different between departments, and the family planning and reproductive medicine departments were the most affected., Conclusion: The obstetrics and gynecology training in Turkey has significantly been affected by the COVID-19 pandemic.