Use of advance computational tools is the most powerful approach for high-throughput analyses of a complex chemical mixture combined with analytical and bio-analytical techniques. Both, chemical and biological sciences require in-silico database searching for the rapid, interactive and unambiguous analyses. This project is focused on the development of an advanced and interactive database of electrospray tandem mass spectra of natural products for their quick identification as drug candidates.
Throughout the history of human civilization, human being has relied on medicinal plants for healthcare and recreational purposes. Many of the medicinal systems including the Chinese and Ayurvedic medicines rely directly on the herbal and other natural extracts. Globally, there has been an increased interest and awareness in medicinal plant products, which have not only been demonstrated to cure and prevent diseases but also possess health promoting properties. People are buying fewer pharmaceutical drugs and more natural supplements, preventive herbs and vitamins. As a result, in last three decades, a new trade of value-added botanical products has emerged not only in Asia but in Europe as well. The overall market and consumption of botanicals has already surpassed sales of modern medicines. Today, application of natural product chemistry is not only limited to the herbs and plants but several non-conventional botanicals such as phyto-cosmetics, health foods, herbal teas etc are also attracting world attention. The active ingredients in these herbal formulations are the molecules of natural origin. Interestingly, 48.6% of the total FDA approved drugs from 1940s to date are either natural products or their synthetic derivatives.
On the other hand, natural products and its related products are the most complex mixtures, which are composed of thousands of secondary metabolites and therefore require untiring efforts for its detailed investigation and quality control analyses. Many techniques are currently available but Electrospray-tandem mass spectrometry (ESI-MS/MS) has the advantage of being able to analyze even miniscule amounts of samples with very high sensitivity and selectivity. Moreover, a preexisting spectral database can also be used with that technique to compare spectra obtained from new natural products or extracts. Such a spectral database has an enormous importance as it will save valuable resources of time and money consumed on redundant isolation of known natural products. Unfortunately, ESI-MS/MS data base for natural products is not available due to unavailability of purified and identified standards of phytochemicals (plant natural products).
Our institute has a repository of over 5000 natural products (Molecular Bank) mainly isolated from plant resources. This project aims to build an ESI-MS/MS database of thousands of natural products that will be compiled in the form of a software package. The software package will contain the spectral search feature so that experimental spectra could be compared with the spectra present in the software library for the rapid identification of natural products of therapeutic importance in various plant and herbal extracts. The project team is composed of highly experienced scientists and international collaborators (Prof. Takaaki Nishioka, In-Charge of International MassBank Consortium), which clearly indicates the potential of this project. Outcome of this project will help to establish ESI-MS/MS spectral library of natural products as a bench mark that ensure unambiguous quality assurance for consumers and exporters in organizations utilizing or manufacturing these natural products and generate valuable revenue for the country. Moreover, compatibility of the developed database with the normal PCs ensure the involvement of researchers, graduate and under graduate students as beneficiaries apart from concern organization and authorities.