Shedding light into the biological activity of aminopterin, via molecular structural, docking, and molecular dynamics analyses.

In this study, the structural and anticancer properties of aminopterin, as well as its antiviral characteristics, were elucidated. The preferred conformations of the title molecule were investigated with semiempirical AM1 method, and the obtained the lowest energy conformer was then optimized by using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The vibrational frequencies of the optimized structure were calculated by the same level of theory and were compared with the experimental values. The vibrational assignments were performed based on the computed potential energy distribution (PED) of the vibrational modes. The molecular electrostatic potential (MEP) and frontier molecular orbitals (HOMO, LUMO) analyses were carried out for the optimized structure and the chemical reactivity has been scrutinized. To enlighten the biological activity of aminopterin as anticancer and anti-COVID-19 agents, aminopterin was docked into DNA, αIIBß3 and α5ß1integrins, human dihydrofolate reductase, main protease (Mpro) of SARS-CoV-2 and SARS-CoV-2/ACE2 complex receptor. The binding mechanisms of aminopterin with the receptors were clarified. The molecular docking results revealed the strong interaction of the aminopterin with DNA (-8.2 kcal/mol), αIIBß3 and α5ß1 integrins (-9.0 and -10.8 kcal/mol, respectively), human dihydrofolate reductase (-9.7 kcal/mol), Mpro of SARS-CoV-2 (-6.7 kcal/mol), and SARS-CoV-2/ACE2 complex receptor (-8.1 kcal/mol). Moreover, after molecular docking calculations, top-scoring ligand-receptor complexes of the aminopterin with SARS-CoV-2 enzymes (6M03 and 6M0J) were subjected to 50 ns all-atom MD simulations to investigate the ligand-receptor interactions in more detail, and to determine the binding free energies accurately. The predicted results indicate that the aminopterin may significantly inhibit SARS-CoV-2 infection. Thus, in this study, as both anticancer and anti-COVID-19 agents, the versatility of the biological activity of aminopterin was shown.Communicated by Ramaswamy H. Sarma.

Family-based prevention in youth's substance misuse in low- and middle-income countries: A review from Turkey and cultural adaptation of family based interventions.

Family-based interventions have been recognized and practised more in high-income countries than in low- and middle-income countries. However, the threats posed by substance misuse to the youth do not change for the latter. The development of appropriate preventive programs is an area of interest for addiction prevention in low- and middle-income countries by recognizing the risk factors for substance misuse among young individuals. This study aims to present the risk factors primarily in family-based conditions for substance use among young people in low- and middle-income countries and to provide information on family-based interventions that can be developed in line with these factors. It is aimed to discuss how family-based studies can be adapted to samples such as Turkey in the light of three programs originating in the USA. Fifty-six publications gathered from the literature between 1989-2021 by using keywords were included in the study. Adolescence and young adulthood are the riskiest developmental periods for substance misuse worldwide. Economic, cultural and family-based factors involving the youth are of considerable importance. Families' consciousness of youth's substance use is worthful to prevent youth's addictions in the future. Studies show that family-based preventions are promising interventions in this regard.

Structural and spectral analysis of anticancer active cyclo(Ala-His) dipeptide.

The theoretically possible most stable conformation of the cyclic dipeptide, which has a significant anticancer activity, was examined by conformational analysis method and then by DFT calculations. With DFT calculations, cyclo(Ala-His) dipeptide was found to be more stable in boat form than in planar conformation. Moreover, conformations of the dimeric forms of the title molecule were investigated. The dimeric forms of the cyclo(Ala-His) dipeptide were created by combining two identical cyclo(Ala-His) monomers, in lowest energy configuration and as a result three energetically possible dimeric structures were obtained. The solid phase FTIR and Raman spectra of cyclo(Ala-His) have been recorded. The spectra were interpreted with the aid of quantum chemical calculations based on density functional theory, using B3LYP and wb97xd methods with 6-311++G(d,p) basis set, in order to elucidate structural and spectral properties of the investigated molecule. Experimental vibrational spectra are found to be in accord with the simulated vibrational spectra. The assignment of the vibrational modes was performed depending on the calculated potential energy distribution (PED). In slico molecular docking of cyclo(Ala-His) was also carried out with DNA. The drug likeness and ADMET properties were analyzed for the prediction of pharmacokinetic profiles. The results revealed that the compound has the potential to be the leading molecule in the drug discovery process.

Assessment of Knowledge Level and Awareness About Human Papillomavirus Among Dental Students.

Epidemiological studies have shown that the worldwide trend of human papillomavirus (HPV)-induced oral cancer has increased. Dentistry students need comprehensive information about HPV to provide accurate advice to their patients. The aim of this study is to evaluate 3rd, 4th, and 5th grade students' knowledge and awareness about HPV. A questionnaire consisting of 16 questions was applied to 318 students (100 3rd grade, 119 4th grade, and 99 5th grades), who were studying at XXX. In this survey, students' knowledge level and awareness were examined. In our study, 99 (31.0%) of the participants were male and 219 (68.9%) were female. There was a statistically significant difference between the classes in terms of participation rates in the statement "Some types of HPV cause oral cancer (p, 0.000; p < 0.05). The rate of participation of third grade (72%) students in this proposition was significantly lower than 4th grade (89.9%) and 5th grade (84.8%) students (p1, 0.000; p2, 0.000; p < 0.05). There was no statistically significant difference between 4th and 5th grade students (p > 0.05). Overall, advanced students showed better knowledge, attitudes, and perceptions regarding human papillomavirus-related oral cancer. Comprehensive training and motivation for improving dentistry students' awareness against HPV-induced oral cancer will also improve knowledge and attitudes of the dental students.

Impact of novel coronavirus (COVID-19) on daily routines and air environment: evidence from Turkey.

Turkish people are facing several problems because of the novel coronavirus (COVID-19), as the pandemic has brought about drastic changes to their daily routines. This study mainly investigates the impact of this pandemic on the daily routines of Turkish. It also unveils how COVID-19 affects the air environment. The adopted methods for data collection are based on open-ended questions and Facebook interviews as per recommended by QSR-International (2012). The sample of this study comprises of Turkish students as well as professional workers. The findings of the research show that there are eighteen different results of COVID-19 that have been identified according to the Turkish people's daily routines. Results reveal that increasing unemployment, decrease in air contamination, high stress and depression, a slowdown in the economic growth, and the tourism industry are profoundly affected due to the COVID-19 in Turkey. Furthermore, on the one hand, the consequences of the pandemic are segregated into social problems and psychological issues in daily routines. On the other hand, they have shown a positive impact on the air environment. This study concludes that, amid the COVID-19 pandemic, the lives of the people in Turkey are subject to deterioration, while the air environment of Turkey is gradually improving.

Ficus carica latex prevents invasion through induction of let-7d expression in GBM cell lines.

Glioblastoma multiforme (GBM) is one of the deadliest human malignancies. A cure for GBM remains elusive, and the overall survival time is less than 1 year. Thus, the development of more efficient therapeutic approaches for the treatment of these patients is required. Induction of tumor cell death by certain phytochemicals derived from medicinal herbs and dietary plants has become a new frontier for cancer therapy research. Although the cancer suppressive effect of Ficus carica (fig) latex (FCL) has been determined in a few cancer types, the effect of this latex on GBM tumors has not been investigated. Therefore, in the current study, the anti-proliferative activity of FCL and the effect of the FCL-temozolomide (TMZ) combination were tested in the T98G, U-138 MG, and U-87 MG GBM cell lines using the WST-1 assay. The mechanism of cell death was analyzed using Annexin-V/FITC and TUNEL assays, and the effect of FCL on invasion was tested using the chick chorioallantoic membrane assay. To determine the effect of FCL on GBM progression, the expression levels of 40 GBM associated miRNAs were analyzed in T98G cells using RT-qPCR. According to the obtained data, FCL causes cell death in GBM cells with different responses to TMZ, and this effect is synergistically increased in combination with TMZ. In addition, the current study is the first to demonstrate the effect of FCL on modulation of let-7d expression, which may be an important underlying mechanism of the anti-invasive effect of this extract.