In silico analysis to identify potential antitubercular molecules in Morus alba through virtual screening and molecular dynamics simulations.

A major obstacle in the treatment of tuberculosis (TB) is to combat the emerging resistant strains of its causing agent i.e. Mycobacterium tuberculosis (MTb). The emergence of multidrug-resistant and extensively drug-resistant -TB strains raise a requirement of new potential anti-tubercular compounds. In this direction, different plant parts of Morus alba were tested against MTb and found to be active with a minimum inhibitory concentration ranging between 125 µg/ml to 31.5 µg/ml. Further to identify the phytochompounds having anti-mycobacterium activity, phytocompounds of the plant were docked against the five MTb proteins (PDB ID: 3HEM, 4OTK, 2QO0, 2AQ1 and 6MNA). Among twenty-two tested phytocompounds, four phytocompounds with effective binding energy (kcal/mol): Petunidin-3-rutinoside (3HEM: -8.2, 4OTK: -6.9, 2QO0: -9.0, 2AQ1: -8.3 and 6MNA:-7.8), Quercetin-3'-glucoside (3HEM:-6.7, 4OTK:-7.6, 2QO0:-7.6, 2AQ1:7.6 and 6MNA:-6.4), Rutin (3HEM:-7.8, 4OTK:-7.5, 2QO0:-9.1, 2AQ1:9.3 and 6MNA:-6.9) and Isoquercitrin (3HEM:-7.3, 4OTK:-6.6, 2QO0:-7.7, 2AQ1:8.3 and 6MNA:-6.6) shows promising activity against all the five target proteins. Further molecular dynamics studies of Petunidin-3-rutinoside with three target proteins 3HEM, 2AQ1 and 2QO0 resulted with low values of average RMSD (3.723 Å, 3.261 Å, and 2.497 Å, respectively) show that the complexes have better conformational stability. The wet lab validation of the current study will pave the new dimensions for the cure of TB patients.Communicated by Ramaswamy H. Sarma.

Association between different behavioral factors and dental caries among children attending the dental clinics in a sample from Saudi Arabia.

BACKGROUND: This study aimed to assess the association between different behavioral factors and the prevalence of dental caries among children attending the dental clinic in a sample from the Hail and Tabuk regions, Saudi Arabia. METHOD: A cross-sectional study design was employed to determine the burden of dental caries in teeth and key associated factors among 6-12-year-old children who attended different dental clinics. The data was recruited from Hail and Tabuk districts, Saudi Arabia. The study included only Saudi nationals, whose parents could fill out the self-administered questionnaire and provide informed consent for their child's dental examination at clinics. Children underwent a simple dental examination based on the World Health Organization diagnostic criteria for oral health surveys. The Decayed, Missed, Filled Tooth (DMFT) index developed by the World Health Organization (WHO) was utilized to assess dental caries. Descriptive statistics were performed to describe categorical variables. The mean DMFT was compared between girls' and boys' and the children from Hail and Tabuk regions using the Mann-Whitney U-test. The chi-square test was used to examine the association between different behavioral factors and the prevalence of dental caries. RESULTS: Of the total 399 children examined, 203 (50.9%) were boys, whilst 196 (49.1%) were girls. The prevalence of dental caries was correlated with the cleaning tool, parental educational level, dental visits, and sugar consumption (p < 0.05). However, brushing frequency failed to demonstrate a correlation with the prevalence of dental caries (p > 0.05). The total mean DMFT for the studied sample was 7.81 (SD ± 1.9). Caries' experience was made up mainly of decayed teeth. Decayed teeth made up an average of 3.30 (SD ± 1.07). The total mean of missing and filling teeth was 2.51 (SD ± 0.99) and 1.99 (SD ± 1.26) respectively. There was no statistically significant difference in the mean DMFT and gender or between Hail and Tabuk (p < 0.05). CONCLUSION: Saudi Arabia continues to have a high prevalence of dental caries compared to the global norm.

Tobacco Smoke Carcinogens Induce DNA Repair Machinery Function Loss: Protection by Carbon Nanotubes.

PURPOSE: DNA damage is a continuous process occurring within the cells caused by intrinsic and extrinsic factors, but it gets repaired regularly. If the DNA repair process is faulty, the incidences of damages/mutations can accumulate in cells resulting in cell transformation. It is hypothesized that the negative variations in DNA repair pathways in even at one point viz. genetic, translational or posttranslational stage may fairly be crucial for the beginning and development of carcinogenesis. Therefore, we investigated the potential of tobacco specific nitrosamines (TSNs) related carcinogens to interact with the enzymes involved in DNA repair mechanisms in the current study. METHODS: The derivatives of cigarettes' smoke like NNK and NNAL are very well known and recognized carcinogens. Therefore, almost 120 enzymes playing crucial role in the DNA repair process have been analysed for their reactivity with NNK and NNAL. RESULTS: The molecular docking study helped to screen out,  07 possible DNA repair enzyme targets for NNK, and 12for NNAL. Present study revealed the loss of activity of DNA repair enzymes in the presence of NNK and NNAL, and this accumulation may induce the tendency of DNA damage which can lead the transformation of exposed normal cells in to cancerous cells. This study also demonstrated the protective potential of nanoparticles like SWCNTs/MWCNTs against TSN's induced toxicity; here SWCNT against NNK (-17.16 Kcal/Mol) and MWCNT against NNK -17.01 Kcal/Mol were showing maximum binding affinities than the known biomolecular target of NNK 1UGH (Uracil-DNA glycosylase,-7.82Kcal/Mol). CONCLUSION: CNTs can be applied as chemo-preventive agents against environmental and tobacco induced carcinogens owing to their scavenging potential and warrants for in vivo and in vitro experimental validation of the results obtained from the present study.
.