Background/Objectives: This study aimed to develop cinnamon bark essential oil (CEO), orange peel essential oil(OEO) and the combination of these two essential oils (OEO-CEO) loaded PLGA nanoparticles to prevent dental caries and to investigate their effectiveness in silico and in vitro methods. Methods: EO loaded PLGA nanoparticles were produced by single emulsion method. Detailed characterization studies were performed using different methods, and the controlled release profile was obtained. The antibacterial activity of the developed formulations was investigated on S. mutans and L. casei strains by in vitro and in silico methods. Additionally, the interaction mechanisms of EOs with DNA were evaluated. Results: Our findings showed that the average droplet size of EO-loaded PLGA nanoparticles varied between 243.1 ± 0.60 nm and 219 ± 4.49 nm, while PdI values varied between 0.069 ± 0.039 and 0.032 ± 0.01. In addition, the developed nanoparticles had high encapsulation efficiency (85.14% to 66.28%) and released the active ingredient in a continuous and controlled manner. Ames test showed that the genotoxicity of EOs was eliminated due to the encapsulation of EOs in PLGA nanoparticles and antibacterial tests showed that OEO-CEO-loaded PLGA nanoparticles were effective on L. casei and S. mutans. The antibacterial activity of EOs was also supported by in silico studies. Finally, it was revealed that EOs showed potential as antibacterial agents by interacting with DNA. Conclusions: The results showed that OEO-CEO-loaded PLGA nanoparticles have the potential to be a suitable nanoformulation for developing mouthwash or toothpaste for the prevention and treatment of dental caries.

The molecular structure and redox properties of benzoylthiourea compounds provide high biological activity of these compounds. The activity of these compounds in biological systems is generally increased when they are converted into metal complexes and when they form mixed ligand complexes with an active coligand. In this study, four new M(II) complexes having formula [ML(aa)(H2O)(2)] where M = Mn and Cu, L = deprotonated 1benzoyl-3-(benzimidazolyl)thiourea and aa = deprotonated phenylalanine and tyrosine have been synthesized via complexation of corresponding M(II) acetate with HL and amino acids originally. Elemental analysis, Ir spectra, thermal analysis, molar conductivity, and magnetic measurements were carried out to elucidate the structure of the obtained compounds. The electrochemical behavior of the complexes was determined by cyclic voltammetry, which shows that the chelate and electron donating effects of the ligands are among the factors influencing the redox potentials of the complexes. Additionally, the antioxidant activities of compounds were determined using the 2,2-diphenyl-1-picrylhydrazyl radical scavenging activity and Cupric Ion Reducing Antioxidant Capacity methods. IC50 and TEAC values for complex 4 were calculated as 0.736 mM and 0.539, respectively. Antibacterial activity studies were conducted with the ASTM E2149 standard method, using Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) as representative Gram-positive and-negative bacteria, respectively. Although all synthesized compounds provided more than 99 % mortality rate in 24-hour contact time, complex 4 was determined to have the strongest antibacterial effect with >99.98 % (>3 log) mortality in 1 h for both bacteria; >99.9999 % (>6 log) for S. aureus and >99.99999 % (>7 log) for E. coli in 24 h. The [CuL(tyr)(H2O)(2)] (4) was found to exhibit the highest electrochemical, antioxidant, and antibacterial properties. To evaluate the antibacterial activity of complex 4, molecular docking method was also investigated to understand the molecular interaction and binding mode of the complex 4 against S. aureus (S. aureus Murb protein and MRSA) and E. coli. As a result, Complex 4 had also high binding affinity to S. aureus (S. aureus Murb and MRSA) and E. coli. with-10.8 kcal/mol,-8.5 kcal/mol and-9.4 kcal/mol binding energies supported by several hydrogen bonding, Pi-Alkyl, Pi-Sulfur and Pi-Cation interactions.

In this study, we aimed to evaluate and characterise the microplastic pollution in the sediment and commercial fish species in the Gemlik Bay, the Marmara Sea. Our results showed that the highest concentration of microplastics in the sediment was at the station in the Gemport Harbour (9.73 pieces.kg-1) and the lowest concentration was at the Kurşunlu offshore (3.33 pieces.kg-1). The highest microplastic concentration per individual was in the gills of Synapturichthys kleinii (Risso, 1827) (14.5 pieces.ind-1) and the lowest in Diplodus annularis (Linnaeus, 1758) (0.33 pieces.ind-1). The highest concentration (8.75 pieces.ind-1) was indicated in the gastrointestinal tract of Chelidonichthys lucerna (Linnaeus, 1758), but the lowest concentration (0.88 pieces.ind-1) was in that of D. annularis species. The fiber-type particles were the most determined microplastics in both the sediment and fish samples. The Micro-Raman Spectrometer revealed that Polyvinyl chloride and polypropylene were dominant in the sediment, and polyoxymethylene and polyphenylene sulfone polymers were dominant in fish species.

Present investigation deals with the structural and pharmacokinetic properties of hydantoin-based drug molecules such as phenytoin, mephenytoin, and ethotoin. Hydantoin-based drugs are widely used as anticonvulsants in the treatment of epilepsy. In this study, optimized structures, and theoretical vibrational wavenumbers of phenytoin, mephenytoin, and ethotoin molecules were determined using Gaussian 09 program with density functional theory (DFT) and B3LYP/6-311++G(d,p) basis set, vibration mode assignments were performed with the GAR2PED program, and the theoretical results were supported by FTIR and Raman spectroscopy. In addition, thermodynamic parameters, Mulliken charge values, HOMO-LUMO, natural bond orbital, MEP, hyperpolarizability analyzes of hydantoin-based molecules were performed. Docking analysis of all molecules with the GABA-AT receptor, which has an important place in epilepsy studies, were also carried out. Then, the molecular dynamic (MD) simulations of the hydantoin-based drugs-GABA-AT complexes were realized for 50 ns. ADMET profiles of all molecules were determined and presented by parameters of toxicity and drug-likeness. Additionally, to determine the effects of hydantoin-based drugs on glioblastoma cells, cytotoxic effects of phenytoin, mephenytoin, and ethotoin were evaluated on U-87 Human glioblastoma cell line.

INTRODUCTION:Osteoporosis, one of the common bone diseases, manifests itself as a decrease in bone mass. Recently, the use of medicinal plants in the search for effective and low-toxicity therapeutics for the prevention or treatment of osteoporosis has become a trending topic. OBJECTIVE:In this study, we aim to prepare a controlled drug carrier system loaded with Gypsophila eriocalyx to determine its potential for anti-osteoporosis applications. METHODS:Gypsophila eriocalyx extract (GEE) was prepared, and components were determined. The molecular interactions of the components with Cathepsin K (CatK), which is used as a target in drug development against osteoporosis, were revealed by in silico molecular docking and MD methods. ADMET profiles were also examined. GEE-loaded chitosan nanoparticles (CNPs) were synthesized. The nanoparticles' morphology, encapsulation efficiency, loading capacity, release profile, average size, polydispersity index, and zeta potentials were determined. The cytotoxic effects of GEE and GEE-loaded CNPs on the L929 and osteogenic proliferation profiles on human bone marrow stem cells (hBMC) were examined. RESULTS:The MD analysis revealed no breaks or atomic changes in the dynamic system, and the docking analysis confirmed the continued interaction of identical residues. It was determined that the GEE-loaded CNP formulation was produced successfully, had no toxic effect on the L929, and had an osteogenic proliferation effect on hBMC. CONCLUSION:In line with the in vitro and in silico results obtained, it was evaluated that GEE-loaded CNPs can be used as a controlled drug release system as a candidate formulation with phytotherapeutic properties for osteoporosis treatment.q1.

Respiratory viruses have caused many pandemics from past to present and are among the top global public health problems due to their rate of spread. The recently experienced COVID-19 pandemic has led to an understanding of the importance of rapid diagnostic tests to prevent epidemics and the difficulties of developing new vaccines. On the other hand, the emergence of resistance to existing antiviral drugs during the treatment process poses a major problem for society and global health systems. Therefore, there is a need for new approaches for the diagnosis, prophylaxis, and treatment of existing or new types of respiratory viruses. Immunoglobulin Y antibodies (IgYs) obtained from the yolk of poultry eggs have significant advantages, such as high production volumes, low production costs, and high selectivity, which enable the development of innovative and strategic products. Especially in diagnosing respiratory viruses, antibody-based biosensors in which these antibodies are integrated have the potential to provide superiority in making rapid and accurate diagnosis as a practical diagnostic tool. This review article aims to provide information on using IgY antibodies in diagnostic, prophylactic, and therapeutic applications for respiratory viruses and to provide a perspective for future innovative applications.

Cancer, defined as the uncontrolled growth and proliferation of cells, is a serious disease seen in many people around the world. For this reason, a lot of work has been done and continues to be done by scientists for the diagnosis and treatment of cancer. It is known that various receptors are targeted in studies on cancers. In this study, ER, PR, EGFR and HER2 receptors, which are among the most frequently used target receptors, were selected. GHK is a tripeptide that has important benefits such as increasing cancer resistance and reversing cancer cells. In this study, the complex structures formed by the most commonly used target receptors (ER, PR, EGFR and HER2) and the GHK tripeptide were examined. These complex structures were obtained by molecular docking method that is a molecular modeling method used to predict how a receptor interacts with small molecules. As a result of the study, binding affinities, close interactions, and interaction types of GHK and receptors were determined, and interaction profiles with various drugs (such as tamoxifen, erlotinib and neratinib) in the literature were examined comparatively. In the light of the findings obtained in the studies, it was determined that the GHK tripeptide gave similar interaction profiles with the drugs used in cancer treatment.

Onopordum acanthium is a medicinal plant with many important properties, such as antibacterial, anticancer, and anti-hypotensive properties. Although various studies reported the biological activities of O. acanthium, there is no study on its nano-phyto-drug formulation. The aim of this study is to develop a candidate nano-drug based on phytotherapeutic constituents and evaluate its efficiency in vitro and in silico. In this context, poly (lactic-co-glycolic acid) (PLGA) nanoparticles (NPs) of O. acanthium extract (OAE) were synthesized and characterized. It was determined that the average particle size of OAE-PLGA-NPs was 214.9 ± 6.77 nm, and the zeta potential was −8.03 ± 0.85 mV, and PdI value was 0.064 ± 0.013. The encapsulation efficiency of OAE-PLGA-NPs was calculated as 91%, and the loading capacity as 75.83%. The in vitro drug release study showed that OAE was released from the PLGA NPs with 99.39% over the 6 days. Furthermore, the mutagenic and cytotoxic activity of free OAE and OAE-PLGA-NPs were evaluated by the Ames test and MTT test, respectively. Although 0.75 and 0.37 mg/mL free OAE concentrations caused both frameshift mutation and base pair substitution (p < 0.05), the administered OAE–PLGA NP concentrations were not mutagenic. It was determined with the MTT analysis that the doses of 0.75 and 1.5 mg/mL of free OAE had a cytotoxic effect on the L929 fibroblast cell line (p < 0.05), and OAE-PLGA-NPs had no cytotoxic effect. Moreover, the interaction between the OAE and S. aureus was also investigated using the molecular docking analysis method. The molecular docking and molecular dynamics (MD) results were implemented to elucidate the S. aureus MurE inhibition potential of OAE. It was shown that quercetin in the OAE content interacted significantly with the substantial residues in the catalytic pocket of the S. aureus MurE enzyme, and quercetin performed four hydrogen bond interactions corresponding to a low binding energy of −6.77 kcal/mol with catalytic pocket binding residues, which are crucial for the inhibition mechanism of S. aureus MurE. Finally, the bacterial inhibition values of free OAE and OAE–PLGA NPs were determined against S. aureus using a microdilution method. The antibacterial results showed that the inhibition value of the OAE–PLGA NPs was 69%. In conclusion, from the in vitro and in silico results of the nano-sized OAE-PLGA NP formulation produced in this study, it was evaluated that the formulation may be recommended as a safe and effective nano-phyto-drug candidate against S. aureus.

A new BODIPY complex (C4) composed of meso- thienyl-pyridine substituted core unit diiodinated from 2- and 6- positions and distyryl moieties at 3- and 5- positions is synthesized. Nano-sized formulation of C4 is prepared by single emulsion method using poly(ε-caprolactone)(PCL) polymer. Encapsulation efficiency and loading capacity values of C4 loaded PCL nanoparticles (C4@PCL-NPs) are calculated and in vitro release profile of C4 is determined. The cytotoxicity and anti-cancer activity are conducted on the L929 and MCF-7 cell lines. Cellular uptake study is performed and interaction between C4@PCL-NPs and MCF-7 cell line is investigated. Anti-cancer activity of C4 is predicted with molecular docking studies and the inhibition property on EGFR, ERα, PR and mTOR are investigated for its anticancer properties. Molecular interactions, binding positions and docking score energies between C4 and EGFR, ERα, PR and mTOR targets are revealed using in silico methods. The druglikeness and pharmacokinetic properties of C4 are evaluated using the SwissADME and its bioavailability and toxicity profiles are assessed using the SwissADME, preADMET and pkCSM servers. In conclusion, the potential use of C4 as an anti-cancer agent is evaluated in vitro and in silico methods. Also, photophysicochemical properties are studied to investigate the potential of using Photodynamic Therapy (PDT). In photochemical studies, the calculated singlet oxygen quantum yield (ΦΔ) value was 0.73 for C4 and in photopysical studies, the calculated fluorescence quantum yield ΦF value was 0.19 for C4.

This study examined the microplastic (MP) pollution in the sediment of the Istanbul Strait. We also wanted to draw attention to possible sources of MP pollution by identifying the polymer types. The Istanbul Strait divides Istanbul, which is a mega city with a population of approximately 20 million, into two; thus, domestic and industrial waste is concentrated in this region. It is also located on the route of approximately 45,000 ships annually. We evaluated the impact of these contaminants in sediment in terms of microplastics. Sediment samples were taken with the Van Veen grab (surface area samples of 0.1 m2) from 15 different stations in the Istanbul Strait in October 2020. MPs were extracted from sediment samples by density separation and classified according to their shape, size, colour and polymer types. Jasco NRS 3100 model Raman micro-spectrometers were used to identify the polymer structure of the MPs. The lowest amount of MP pollution (144.4 ± 77.9 MPs/kg of dry sediment) was detected at the Karaköy station and the highest amount (700 ± 177.6 MPs/kg of dry sediment) at the Anadolufeneri station. The station with the highest amount of MP particles was shown to be the Anadolufeneri station located at the Black Sea exit of the Istanbul Strait. The predominant particle shape was shown to be fibre (97%), and the ratio of 0–1 mm particles was found to be 51.8%. Raman spectroscopy was used to identify the polymer structure of the MPs, the dominant polymer type being polyphenylene sulphide (PPS). We observed the negative effects of ship traffic, tourism, fisheries and dense populations in the Istanbul Strait in terms of MP pollution. Our findings show that the concentration is high even in regions such as Anadolu Hisarı and Rumelifeneri where there is relatively little urbanization. On the contrary, the lowest concentration is in Karaköy, where ship traffic and touristic activities are intense. The results suggest that the current system influences accumulation.

The increase in the aging population worldwide has led scientists to turn to research to prevent the aging process. In this context, synthetic peptides emerge as candidate molecules for developing new anti-aging products. This study aims to investigate the possible interactions of Syn-Ake, a synthetic peptide, with matrix metalloproteinases (MMPs) and Sirtuin 1 (SIRT1), which are the targets of anti-aging activities with in silico approaches, and to determine the antioxidant activity, and safety profile of the peptide by in vitro methods such as cytotoxicity (MTT) and genotoxicity (Ames) tests. The molecular docking study showed that the docking score energy of MMP receptors was in the order of MMP-13 < MMP-8 < MMP-1. Syn-Ake peptide provided the lowest and the most stable binding to the SIRT1 receptor at −9.32 kcal/mol. Binding interaction and protein-ligand stability of Syn-Ake with MMPs and SIRT1 in a dynamic system were predicted by 50 ns molecular dynamic (MD) simulation studies. The MD results showed that the Syn-Ake peptide remained stable in the active site of MMP-13 and SIRT1 receptors during 50 ns simulations. In addition, the antioxidant activity of Syn-Ake was investigated using diphenyl-2-picril-hydrazine (DPPH) method since it is crucial to remove free radicals that are effective in skin aging. The results revealed the concentration-dependent increased DPPH radical scavenging activity of the peptide. Finally, the safety of the Syn-Ake was investigated, and the safe dose of the peptide was determined. In conclusion, in silico and in vitro analyses show that the Syn-Ake peptide may hold promise in anti-aging formulations with its high efficacy and safety profile. Communicated by Ramaswamy H. Sarma

Polygonum cognatum Meissn, a perennial herbaceous belonging to the Polygonaceae family, is an aromatic plant. High‐performance liquid chromatography/diode array detector method was developed and validated for the phytochemical analysis of the plant. Also, various methods were used to investigate the antioxidant, antimicrobial, and cytotoxic activities of the methanolic extracts. Antioxidant activities were researched by 2,2′‐diphenyl‐1‐picrylhydrazyl and cupric reducing antioxidant capacity methods. Among the tested standard microbial strains, Candida albicans was found to be more sensitive with a 24.60 ± 0.55 mm inhibition zone according to the diffusion tests. In the microdilution tests, the minimum inhibitory concentration and minimum bactericidal/fungicidal concentration values were 4.75 and ≥ 4.75 mg/mL, respectively, for all tested pathogens. Human colon carcinoma cells were used to investigate cytotoxicity by using 3‐[4,5‐dimethylthiazol‐2‐yl]‐2,5‐diphenyl tetrazolium bromide analysis (IC 50 = 2891 μg/mL for Plant A, IC 50 = 3291 μg/mL for Plant B). Molecular docking and absorption, distribution, metabolism, excretion, and toxicity analysis were used to explain inhibition mechanisms of major phenolic compounds of plants against Tankyrase 1, Tankyrase 2 enzymes, and deoxyribonucleic acid gyrase subunit B and found compatible with experimental results.

The cationic pentapeptide Glu-Gln-Arg-Pro-Arg (EQRPR) belongs to the family of anti-cancer peptides with significant anti-cancer activity. However, the mechanism by which the peptide performs this activity is unknown. In this study, we explored the pharmaceutical profile of Glu-Gln-Arg-Pro-Arg pentapeptide and revealed its anticancer properties by in silico docking studies. Moreover, the effect of EQRPR behavior of the DPPC membrane was investigated by means of Langmuir monolayer technique and the results were discussed in terms of mutual interactions. To evaluate the binding mechanisms, the pentapeptide and its various D-amino acid substituted analogs were docked to both epidermal growth factor receptor (EGFR) tyrosine kinase and proto-oncogene tyrosine-protein kinase, Fyn. Simultaneous binding of the pentapeptides to both EGFR and Fyn proteins, which are receptor- and non-receptor-kinases, respectively, suggest that these peptides can be an effective agent for cancer treatment. Moreover, to show the potential of the investigated pentapeptides to overcome the generated mutation-related drug resistance to EGFR targeted therapies, molecular docking investigations of EQRPR and all its D-analogs were performed against the prospective targets: Wild type EGFRWT and mutant EGFRT790M. Erlotinib and TAK-285 were used as reference molecules. The strong interaction of the peptide with EGFRWT (from -9.24 to -9.75 kcal/mol) and the secondary mutant EGFRT790M (from -9.28 to -9.64 kcal/mol) observed in most cancer recurrence cases indicates its good potential to overcome drug resistance in cancer therapy. In addition, the pharmacological properties of the investigated pentapeptides were revealed by in silico ADME (Absorption, Distribution, Metabolism, Excretion) and toxicity analysis.Communicated by Ramaswamy H. Sarma.

A new coumarin derivative, 7-((8-(4-benzylpiperidin-1-yl)octyl)oxy)-4-methyl-2H-chromen-2-one (C3), was synthesized by two-step alkylation reaction of 7-hydroxy-4-methyl coumarin. The structure and purity of the compound were characterized by its 1H and 13C NMR, FT-IR and LC-MS spectral data. The DNA binding interaction of C3 was evaluated using UV–vis spectrophotometric and viscosimetric methods. These experiments showed that C3 was bound in intercalative mode. The antioxidant activity of C3 was evaluated by the DPPH method, the antioxidant activity results displayed that C3 had DPPH radical scavenging effect. The possible mechanism of antioxidant and anticancer activity of C3 was investigated via molecular docking by using two enzymes CYP450 and EGFR as receptors. The C3 also tended a good antioxidant ability based on the result of the molecular docking analysis, with good binding affinity values (-7.82 kcal/mol) and binding site interactions. Molecular Dynamics (MD) simulation was implemented to elucidate the interactions with the protein–ligand complex in 20 ns. The ADMET analyzes which paved the way for us to predict C3 as a drug candidate were also performed. All experimental and theoretical results showed that the compound C3 was a potential drug candidate as an antioxidant and anticancer agent.

Preservation of paper-based historical artifacts against deterioration due to the presence of bacteria and fungi colonies has been one of the major issues for the importance of protecting the cultural heritage of humankind. Advances in nanotechnology have enabled the implementation of nanomaterials for this purpose. In this work, calcium/chitosan nanoparticles (Ca/CS NPs) were prepared and well-characterized to investigate their potential as a novel approach for preserving paper-based documents. Following the fundamental characterizations, it was found that Ca/CS NPs are spherical nanoparticles with similar to 65 nm average size and homogenous dispersion (PdI: 0.2). Besides, minimum inhibition concentration results revealed that Ca/CS NPs show a superior antimicrobial effect against specific bacteria and fungi strains commonly found on paper documents compared to the effect of bare chitosan nanoparticles (CS NPs). After the deposition of Ca/CS NPs onto the paper the pH level was increased and stabilized, and only a limited amount of microbial colony formation was observed for up to 20 days. Moreover, molecular docking analysis provided a better insight into the antibacterial and antifungal activities of these nanoparticles. The antimicrobial activity of CS NPs and Ca/CS NPs was investigated through their interactions with E. coli DNA gyrase B and C. albicans dihydrofolate reductase. The binding modes and all possible interactions of active sites were confirmed by in silico molecular docking method. Collectively, our findings revealed that the formulated Ca/CS NPs are promising candidates for preserving paper documents.

Hypertension is a serious risk factor for various diseases. Therefore, lowering and preventing high blood pressure is a significant issue. Blockage of the renin-angiotensin-aldosterone system (RAAS), which controls blood pressure, is important to reduce blood pressure and consequently reduce symptoms of heart failure. This blockage can be carried out by angiotensin-converting enzyme (ACE) and angiotensin II receptor blockers (ARBs). The phenylalanyltyrosine (H-Phe-Tyr-OH, Phe-Tyr, L-Phe-L-Tyr, L-phenylalanyl-L-tyrosine) dipeptide examined in this study is an important structure that shows blood pressure lowering properties. For this reason, the potential of the peptide to be an ACE inhibitor or ARB was investigated. The molecular activity of the Phe-Tyr dipeptide was compared with antihypertensive drugs using theoretical calculations. Molecular docking method, one of these theoretical methods, has a considerable process in illuminating biochemical processes by investigating the interactions of drugs (ligands) with targeted receptors. In this theoretical study, molecular docking analyses of H-Phe-Tyr-OH dipeptide with ACE and Angiotensin II type 1 receptor (AT1R) were implemented. The interaction types and interaction regions of the peptide were also determined in comparison with drug molecules (Captopril, Enalapril, Telmisartan and Eprosartan) that are ACE inhibitors and ARBs. Lastly, ADME (absorption, distribution, metabolism, and excretion) analysis of the H-Phe-Tyr-OH dipeptide was also performed to estimate its drug potential. In this study, the pharmacokinetic properties of Phe-Tyr dipeptide and its mechanism of action with ACE and AT1R were investigated for the first time by molecular docking and ADME calculations.

The main objective of the present study is to investigate the molecular structure and DNA binding interaction of the tyrosyl-lysyl-threonine (YKT) tripeptide, which has anticancer, antioxidant and analgesic properties, using various in silico (MD, QM, molecular docking), spectroscopic (UV, FT-IR, FTIR-ATR, Raman, gel electrophoresis) and in vitro (MCF-7 and HeLa cancer cell lines and BEAS-2B cell line) methods. The optimized geometry, vibrational wavenumbers, molecular electrostatic potential (MEP), natural bond orbital (NBO) and HOMO-LUMO (highest occupied molecular orbital- lowest unoccupied molecular orbital) calculations were carried out with Density Functional Theory (DFT) using B3LYP/6-311thornthornG(d,p) basis set to indicate conformational, vibrational and intramolecular charge transfer characteristics. The assignment of all fundamental theoretical vibration wavenumbers was performed using potential energy distribution analysis (PED). DNA is a significant pharmacological target of drugs in several diseases such as cancer. For this reason, molecular docking calculation was used to elucidate the binding and interaction between YKT tripeptide and DNA at the atomic level. Also, the dynamic behaviors of YKT and DNA was examined using MD simulations. Besides, the interaction of YKT with DNA was experimentally examined by UV titration method and agarose gel electrophoresis method. Experimental results showed that YKT was intercalatively and electrostatically bound to CT-DNA (Calf thymus DNA) and cleavage pBR322 DNA in the presence of H2O2. The pharmacokinetic profile of YKT was also obtained. Cytotoxic effect of YKT was evaluated on MCF-7, HeLa and BEAS-2B cell lines. Hence, these studies about YKT tripeptide may pave the way for the development of various cancer drugs.

The accumulation and fragmentation of plastics in water sources is one of the important problems of recent times. In this study, it was aimed to determine and characterize the microplastic accumulation in the sediment and in the stomach and gills of the freshwater crayfish Astacus leptodactylus (Eschscholtz 1823) in Durusu (Terkos) Lake, which is one of the most important water resources of Istanbul and even the Marmara Region. Thus, the microplastic contamination of both the lake sediment and crayfish was revealed for the first time in Turkey, and insight was given into the transmission of this contamination to the biota. The microplastic amount of the sediment samples was found as 32.26–396.71 pieces.kg−1 dry sediment. The microplastic amount was determined as 0.89–15.67 pieces.ind−1 in stomach content and 0.5–19.67 pieces.ind−1 in the gills of the crayfish. The predominant microplastic types were found as fragments in the sediment samples, fibers in the gill, and stomach content. As a result of the analysis, the main polymers identified in crayfish samples were polypropylene (78