Results of a national mass media campaign in India to warn against the dangers of smokeless tobacco consumption.

OBJECTIVE: Smokeless tobacco consumption in India is a significant source of morbidity and mortality. In order to educate smokeless tobacco users about the health harms of smokeless tobacco and to denormalise tobacco usage and encourage quitting, a national television and radio mass media campaign targeted at smokeless tobacco users was aired for 6 weeks during November and December 2009. METHODS: The campaign was evaluated with a nationally representative household survey of smokeless tobacco users (n = 2898). The effect of campaign awareness was assessed with logistic regression analysis. RESULTS: The campaign affected smokeless tobacco users as intended: 63% of smokeless-only users and 72% of dual users (ie, those who consumed both smoking and smokeless forms) recalled the campaign advertisement, primarily through television delivery. The vast majority (over 70%) of those aware of the campaign said that it made them stop and think, was relevant to their lives and provided new information. 75% of smokeless-only users and 77% of dual users said that it made them feel concerned about their habit. Campaign awareness was associated with better knowledge, more negative attitudes towards smokeless tobacco and greater cessation-oriented intentions and behaviours among smokeless tobacco users. CONCLUSIONS: Social marketing campaigns that utilise mass media are feasible and efficacious interventions for tobacco control in India. Implications for future mass media tobacco control programming in India are discussed.

Virtual Screening of compounds to 1-deoxy-Dxylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum.

The 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) protein (Gen Bank ID AAN37254.1) from Plasmodium falciparum is a potential drug target. Therefore, it is of interest to screen DXR against a virtual library of compounds (at the ZINC database) for potential binders as possible inhibitors. This exercise helped to choose 10 top ranking molecules with ZINC00200163 [N-(2,2di methoxy ethyl)-6-methyl-2, 3, 4, 9-tetrahydro-1H-carbazol-1-amine] a having good fit (-6.43 KJ/mol binding energy) with the target protein. Thus, ZINC00200163 is identified as a potential molecule for further comprehensive characterization and in-depth analysis.

In-silico screening and in-vitro validation of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) inhibitors.

VEGFR-2 tyrosine kinase receptor draws attention of the scientific fraternity in drug discovery for its important role in cancer, cardiopulmonary, cardiovascular diseases etc. Hence there is a need for novel VEGFR-2 inhibitors screening and testing for their biological activities. The 3D-structure was collected from PDB and stability was checked by using WHATIF and PROCHECK programs and subjected for virtual screening on Zinc database. We used virtual screening method to screen new VEGFR-2 blocker molecules based on their binding energies and then docked with active site on the receptor with the help of AUTODOCK software. Based on the results obtained top three molecules (VRB1-3) were selected and tested in Cardiomyocytes H9c2 cells for cell viability under hypoxic condition. The invitro studies showed VRB2 as the best molecule among the selected three molecules as well as with a standard commercial drug Sunitinib.

Molecular dynamic and docking interaction study of Heterodera glycines serine proteinase with Vigna mungo proteinase inhibitor.

Many plants do produce various defense proteins like proteinase inhibitors (PIs) to protect them against various pests. PIs function as pseudosubstrates of digestive proteinase, which inhibits proteolysis in pests and leads to amino acid deficiency-based mortality. This work reports the structural interaction studies of serine proteinase of Heterodera glycines (SPHG) with Vigna mungo proteinase inhibitor (VMPI). 3D protein structure modeling, validation of SPHG and VMPI, and their putative protein-protein binding sites were predicted. Protein-protein docking followed by molecular dynamic simulation was performed to find the reliable confirmation of SPHG-VMPI complex. Trajectory analysis of each successive conformation concludes better interaction of first loop in comparison with second loop. Lysine residues of first loop were actively participating in complex formation. Overall, this study discloses the structural aspects and interaction mechanisms of VMPI with SPHG, and it would be helpful in the development of pest-resistant genetically modified crops.

Ligand based virtual screening to find novel inhibitors against plant toxin Ricin by using the ZINC database.

Ricin is known as a potent toxin against animals. It consists of two chains, Ricin Toxin A (RTA) and Ricin Toxin B (RTB). The toxic effect is known to be caused by RTA. Inhibitors for RTA with less efficiency have been reported. Hence, it is of interest to identify new inhibitors. Virtual screening methods (computer aided drug designing) to find similar molecules in drug database were used for screening new inhibitors against RTA. We used the structure of RTA in complex with Pteroic acid (PDB code: 1BR6) as target molecule. Ligand based virtual screening approach was used in which the known inhibitory molecule Pteroic acid (PTA) served as a template to identify similar ligands from the ZINC database. These ligands were docked inside the binding pocket of RTA by using the MVD (Molegro Virtual Docker). This approach successfully identified six novel compounds. These docked ligands interacted with Asn78, Ala79, Val81, Gly121 and Ser176 amino acids, which are key residues of the RTA active site. Three compounds in particular, ZINC05156321 (6, 7 diphenylpteridin-4-ol), ZINC05156324 (6, 7-bis (3-fluorophenyl) pteridin-4-ol) and ZINC08555900 (6, 7-bis (4-fluorophenyl)-1H-pteridin-4-one), showed higher binding affinity in comparison to PTA, with high interaction energy, better space fitting and electrostatic interactions. These molecules should be tested for in vitro and in vivo activities in future for consideration as effective inhibitors.