02495nas a2200205   4500008004100000022001400041245006600055210006400121260000800185300000800193490000700201520190500208653001002113653001402123653001502137653001502152100001402167700002302181856008502204       2019                        eng d  a1139-670900aRe-purposing is needed for beneficial bugs, not for the drugs0 aRepurposing is needed for beneficial bugs not for the drugs  cMAR  a1-60 v223 a<p>Between 150 and 200 species of plants, insects, birds or mammals go extinct every day. We do not have any idea what the global extinction rate for microorganisms is. What is clear is that we have already lost a maximum number of the microbes that used to live in and on our skins. Many of our microbial partners are facing extinction as we apply selection pressures that are unprecedented in our long-standing relationships. Recent estimates are that we have lost at least one third of the diversity of our skin microbiome. Every day, most of us bath or shower in water that contains chlorine or fluorine; these additives do a great job of killing pathogenic microbes, but they are probably not helping our skin microbiome. Most of the people apply cosmetic products every day, as these products contain preservatives that prevent microbial growth on the shelf. These same chemicals may well kill microbes on the skin. The daily use of high-pH soaps probably will not help microbial life that is adapted to living on the skin's natural pH of 5. The rise in the rate of C-section births from around 5% in 1970 to more than 30% today is likely to be a contributing factor. Vaginal microbes seed our skins at birth and C-sections disrupt this process. The overuse of broad-spectrum antibiotics has contributed to the loss of our microbial partners in all body sites and the skin is no exception. It is now clear that skin is an ecosystem that is dependent on commensal microbes for optimal health. In general, a diverse ecosystem is a healthy ecosystem that is robust in the face of change. Low-diversity ecosystems are more fragile and susceptible to dysbiosis. Eczema and acne rates have increased rapidly over the last 50 years. These diseases are almost unknown in hunter-gatherer communities. Now, we face two exciting challenges: finding out which species matter and how to get them back.</p>
10aDrugs10aDysbiosis10aMicrobiome10aProbiotics1 aRam, Hari1 aDastager, Syed, G.  uhttps://library.ncl.res.in/content/re-purposing-needed-beneficial-bugs-not-drugs03539nas a2200289   4500008004100000022001400041245013400055210006900189260000800258300001400266490000700280520258100287653001002868653002102878653001602899653001402915653001602929653002202945653002202967100001802989700002803007700002003035700001503055700001803070700003303088856012803121       2020                        eng d  a1386-207300aDesign of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants0 aDesign of novel druglike molecules using informatics rich second  cJAN  a1113-11310 v233 a<p>Background: Several medicinal plants are being used in Indian medicine systems from ancient times. However, in most cases, the specific molecules or the active ingredients responsible for the medicinal or therapeutic properties are not yet known. Objective: This study aimed to report a computational protocol as well as a tool for generating novel potential drug candidates from the bioactive molecules of Indian medicinal and aromatic plants through the chemoinformatics approach. Methods: We built a database of the Indian medicinal and aromatic plants coupled with associated information (plant families, plant parts used for the medicinal purpose, structural information, therapeutic properties, etc.) We also developed a Java-based chemoinformatics open-source tool called DoMINE (Database of Medicinally Important Natural products from plantaE) for the generation of virtual library and screening of novel molecules from known medicinal plant molecules. We employed chemoinformatics approaches to in-silico screened metabolites from 104 Indian medicinal and aromatic plants and designed novel drug-like bioactive molecules. For this purpose, 1665 ring containing molecules were identified by text mining of literature related to the medicinal plant species, which were later used to extract 209 molecular scaffolds. Different scaffolds were further used to build a focused virtual library. Virtual screening was performed with cluster analysis to predict drug-like and lead-like molecules from these plant molecules in the context of drug discovery. The predicted drug-like and lead-like molecules were evaluated using chemoinformatics approaches and statistical parameters, and only the most significant molecules were proposed as the candidate molecules to develop new drugs. Results and Conclusion: The supra network of molecules and scaffolds identifies the relationship between the plant molecules and drugs. Cluster analysis of virtual library molecules showed that novel molecules had more pharmacophoric properties than toxicophoric and chemophoric properties. We also developed the DoMINE toolkit for the advancement of natural product-based drug discovery through chemoinformatics approaches. This study will be useful in developing new drug molecules from the known medicinal plant molecules. Hence, this work will encourage experimental organic chemists to synthesize these molecules based on the predicted values. These synthesized molecules need to be subjected to biological screening to identify potential molecules for drug discovery research.</p>
10aDrugs10amedicinal plants10aMetabolites10ascaffolds10atext mining10avirtual libraries10avirtual screening1 aKarade, Divya1 aVijayasarathi, Durairaj1 aKadoo, Narendra1 aVyas, Renu1 aIngle, P., K.1 aKarthikeyan, Muthukumarasamy  uhttps://library.ncl.res.in/content/design-novel-drug-molecules-using-informatics-rich-secondary-metabolites-analysis-indian