03538nas a2200289   4500008004100000022001400041245013400055210006900189260000800258300001400266490000700280520258100287653001002868653002102878653001602899653001402915653001602929653002202945653002202967100001802989700002803007700002003035700001503055700001803070700003303088856012703121       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  uhttp://library.ncl.res.in/content/design-novel-drug-molecules-using-informatics-rich-secondary-metabolites-analysis-indian02458nas a2200253   4500008004100000022001400041245008600055210006900141260000800210300000900218490000700227520166700234653001501901653001301916653002101929653001901950653001601969100002401985700002502009700002202034700002402056700001602080856010802096       2020                        eng d  a1663-981200aPhytochemicals in cancer treatment: from preclinical studies to clinical practice0 aPhytochemicals in cancer treatment from preclinical studies to c  cJAN  a16140 v103 a<p>Cancer is a severe health problem that continues to be a leading cause of death worldwide. Increasing knowledge of the molecular mechanisms underlying cancer progression has led to the development of a vast number of anticancer drugs. However, the use of chemically synthesized drugs has not significantly improved the overall survival rate over the past few decades. As a result, new strategies and novel chemoprevention agents are needed to complement current cancer therapies to improve efficiency. Naturally occurring compounds from plants known as phytochemicals, serve as vital resources for novel drugs and are also sources for cancer therapy. Some typical examples include taxol analogs, vinca alkaloids such as vincristine, vinblastine, and podophyllotoxin analogs. These phytochemicals often act via regulating molecular pathways which are implicated in growth and progression of cancer. The specific mechanisms include increasing antioxidant status, carcinogen inactivation, inhibiting proliferation, induction of cell cycle arrest and apoptosis; and regulation of the immune system. The primary objective of this review is to describe what we know to date of the active compounds in the natural products, along with their pharmacologic action and molecular or specific targets. Recent trends and gaps in phytochemical based anticancer drug discovery are also explored. The authors wish to expand the phytochemical research area not only for their scientific soundness but also for their potential druggability. Hence, the emphasis is given to information about anticancer phytochemicals which are evaluated at preclinical and clinical level.</p>
10aAnticancer10aclinical10amedicinal plants10aphytochemicals10apreclinical1 aChoudhari, Amit, S.1 aMandave, Pallavi, C.1 aDeshpande, Manasi1 aRanjekar, Prabhakar1 aPrakash, Om  uhttp://library.ncl.res.in/content/phytochemicals-cancer-treatment-preclinical-studies-clinical-practice00817nas a2200241   4500008004100000022001400041245010700055210006900162260000900231300000800240490000700248653001500255653001300270653002100283653001900304653001600323100002400339700002500363700002200388700002400410700001600434856012500450       2020                        eng d  a1663-981200aPhytochemicals in cancer treatment: from preclinical studies to clinical practice (vol 10, 1614, 2020)0 aPhytochemicals in cancer treatment from preclinical studies to c  cFEB   a1750 v1110aAnticancer10aclinical10amedicinal plants10aphytochemicals10apreclinical1 aChoudhari, Amit, S.1 aMandave, Pallavi, C.1 aDeshpande, Manasi1 aRanjekar, Prabhakar1 aPrakash, Om  uhttp://library.ncl.res.in/content/phytochemicals-cancer-treatment-preclinical-studies-clinical-practice-vol-10-1614-2020