Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate: a novel inhibitor of hepatocellular carcinoma.

HDAC protein is associated with hepatocellular carcinoma. Different medicinal plants were selected for this study to analyze the inhibitory efficacy against the target protein, HDAC. Using virtual screening, we filtered out the best compounds, and molecular docking (XP) was carried out for the top compounds which filtered out. The molecular docking results showed that the title compound (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate (MEMNC) has the highest docking score of about -7.7 kcal/mol against the targeted protein histone deacetylase (HDAC) compared with the other selected phytocompounds. From the molecular dynamics analysis, the RMSD and RMSF plots depicted the overall stability of the protein-ligand complex. Toxicity properties show the acceptable range of various kinds of toxicity that were predicted using the ProTox-II server. In addition, DFT quantum chemical and physicochemical properties of the MEMNC molecule were reported. Initially, the molecular structure of the MEMNC molecule was optimized and harmonic vibrational frequencies were calculated using DFT/B3LYP method with a cc-pVTZ basis set using Gaussian 09 program. The calculated vibrational wavenumber values were assigned based on Potential Energy Distribution calculations using the VEDA 4.0 program and correlated well with the previous literature values. The molecule has bioactivity as a result of intramolecular charge transfer interactions, as demonstrated by frontier molecular orbital analysis. Molecular electrostatic potential surface and Mulliken atomic charge distribution analyses validate the reactive sites of the molecule. Thus, the title compound can be used as a potential inhibitor of HDAC protein, which paves the way for designing novel drugs to treat Hepatocellular carcinoma.Communicated by Ramaswamy H. Sarma.

Social stigma: a comparative qualitative study of integrated and vertical care approaches to leprosy.

Integration of leprosy into the general health system is very much emphasized by health care planners. One prime reason stated for this is to reduce stigma attached to this disease. This study was conducted in the state of Maharashtra, India, to compare the level of social stigma towards leprosy in communities with a vertical and an integrated programme. The data were collected in three areas of five villages each. The first two areas were in an integrated programme to test for internal consistency and the third in a vertical programme. All the leprosy patients with visible deformities in these villages were enrolled in the study, and an in-depth stigma measurement scale was administered. In addition, focus group discussions were conducted among the family members of leprosy patients and participative rural appraisal was done in the communities. The data were analysed using qualitative methods. A total of 24 leprosy patients with visible deformities participated in the in-depth stigma measurement exercise from 15 villages. Fifteen focus group discussions were conducted with families of leprosy patients and an equal number of participatory rural appraisals with communities were done. The results show that social stigma was virtually non-existent among the communities with the integrated approach and minimally experienced by leprosy patients in this model. However, a high level of self-stigmatization among leprosy patients was observed in the vertical approach and equally a high level of social stigma was found in their communities, which led to reduced interaction between the leprosy patients and their communities. The integrated approach to community-based primary health care is effective in reducing leprosy stigma in society.

Foot soaks for callosities and fissures.

A study to assess the effect of soap soaks and plain water soaks on the dry anaesthetic sole of 15 leprosy patients bearing multiple fissures and callouses is reported. A callous scraper devised by us was found effective. It is recommended that a hypotonic keratolytic solution such as toilet soap or plain water be used for soaking which has the effect of softening the keratin. It may be better to use soap solution for this purpose.