PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
Haruna Luz Barazorda-Ccahuana, Lena Gálvez Ranilla, Mayron Antonio Candia-Puma, Eymi Gladys Cárcamo-Rodriguez, Angela Emperatriz Centeno-Lopez, Gonzalo Dávila-Del-Carpio, José L. Medina‐Franco, Miguel Á. Chávez‐Fumagalli
Abstract
Since the number of drugs based on natural products (NPs) represents a large source of novel pharmacological entities, NPs have acquired significance in drug discovery. Peru is considered a megadiverse country with many endemic species of plants, terrestrial, and marine animals, and microorganisms. NPs databases have a major impact on drug discovery development. For this reason, several countries such as Mexico, Brazil, India, and China have initiatives to assemble and maintain NPs databases that are representative of their diversity and ethnopharmacological usage. We describe the assembly, curation, and chemoinformatic evaluation of the content and coverage in chemical space, as well as the physicochemical attributes and chemical diversity of the initial version of the Peruvian Natural Products Database (PeruNPDB), which contains 280 natural products. Access to PeruNPDB is available for free ( https://perunpdb.com.pe/ ). The PeruNPDB's collection is intended to be used in a variety of tasks, such as virtual screening campaigns against various disease targets or biological endpoints. This emphasizes the significance of biodiversity protection both directly and indirectly on human health.