Back to the Roots: Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine

Abstract

Ayurveda, the traditional Indian medicine is one of the most ancient, yet living medicinal traditions. In the present work, we developed an in silico library of natural products from Ayurveda medicine, coupled with structural information, plant origin and traditional therapeutic use. Following this, we compared their structures with those of drugs from DrugBank and we constructed a structural similarity network. Information on the traditional therapeutic use of the plants was integrated in the network in order to provide further evidence for the predicted biologically active natural compounds. We hereby present a number of examples where the traditional medicinal use of the plant matches with the medicinal use of the drug that is structurally similar to a plant component. With this approach, we have brought to light a number of obscure compounds of natural origin (e.g. kanugin, norruffscine, isoazadirolide) that could provide the basis and inspiration for further lead development. Apart from the identification of novel natural leads in drug discovery, we envisage that this integrated in silico ethnopharmacology approach could find applications in the elucidation of the molecular basis of Ayurveda medicine and in drug repurposing.

Review on natural products databases: where to find data in 2020

“…Traditional medicines The World Health Organization listed between 1999 and 2009 a list of over 21 000 plants used for medicinal purposes all over the world [88,89]. This effort was made for proper identification of safe plants, as it is estimated that plant-based traditional medicines are used by 60% of the world's population [90]. In addition to efforts to establish formal, DNA-based identification of such plants for wider use [91], collections of medicinal plant species, and in particular of phytochemicals, NPs produced by plants, associated to their therapeutic activities and physicochemical properties are being established around the world.…”

“…NeMedPlant [106] is a small (over 100 NPs) database of active compounds from plants used in North-East Indian traditional medicine, with rich metadata focused on the plants that produce the compound but without possibilities of downloading any information and is not updated anymore. Because it was cited in several peer-reviewed papers, we also need to mention TIM [90], the database created in 2011 for the Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine but never linked to an actual database not listing the NPs in the supplementary material of the publication.…”

On the Redundancy of Natural Products Public Databases and Where to Find Data in 2020 - A Review on Natural Products Databases

“…The World Health Organization listed between 1999 and 2009 a list of over 21 000 plants used for medicinal purposes all over the world [83,84] . This effort was made for proper identification of safe plants, as it is estimated that plant-based traditional medicines are used by 60 % of the world's population [85] . In addition to efforts to establish formal, DNA-based identification of such plants for wider use [86] , collections of medicinal plant species, and in particular of phytochemicals, natural products produced by plants, associated to their therapeutic activities and physicochemical properties are being established around the world.…”

“…NeMedPlant [101] is a small (over 100 NPs) database of active compounds from plants used in North-East Indian traditional medicine, with rich metadata focused on the plants that produce the compound but without possibilities of downloading any information and is not updated anymore. Because it was cited in several peer-reviewed papers, we also need to mention TIM [85] , the database created in 2011 for the Prediction of Biologically Active Natural Products from Ayurveda Traditional Medicine but never linked to an actual database not listing the NPs in the supplementary material of the publication. Phytochemica [102] is a small database of plant-derived chemicals that contains plants from Himalaya used in both Chinese and Indian traditional medicines.…”

Evaluation of peptide-rich root extracts of Calliandria portoriscensis (Jacq.) Benth (Mimosaceae) for in vitro antimicrobial activity and brine shrimp lethality

“…Consequently, pharmaceutical companies have recognized the need for change in the molecular structure of the existing antimicrobials [6,[9][10][11][12]. However, ethnomedicinal plants continue to provide rich and limitless source of diverse molecular structures for the discovery and development of novel drug leads [13][14][15].…”