Natural products from Brazilian biodiversity identified as potential inhibitors of PknA and PknB of M. tuberculosis using molecular modeling tools

Antunes, Stella Schuenck; Rabelo, Vitor Won‐Held; Romeiro, Nelilma C.

doi:10.1016/j.compbiomed.2021.104694

Cited by 10 publications

(8 citation statements)

References 61 publications

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“…Ten compounds were identified as potential inhibitors of the enzyme [ 139 ]. In another study, 13 compounds against Mycobacterium tuberculosis were identified from NuBBE DB [ 140 ]. The molecules are inhibitors of the serine/threonine protein kinase, which is essential for the growth and survival of the pathogen [ 141 ].…”

Section: Latin American Natural Product Databasesmentioning

confidence: 99%

Progress and Impact of Latin American Natural Product Databases

Gómez-García

Medina-Franco

2022

Biomolecules

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Natural products (NPs) are a rich source of structurally novel molecules, and the chemical space they encompass is far from being fully explored. Over history, NPs have represented a significant source of bioactive molecules and have served as a source of inspiration for developing many drugs on the market. On the other hand, computer-aided drug design (CADD) has contributed to drug discovery research, mitigating costs and time. In this sense, compound databases represent a fundamental element of CADD. This work reviews the progress toward developing compound databases of natural origin, and it surveys computational methods, emphasizing chemoinformatic approaches to profile natural product databases. Furthermore, it reviews the present state of the art in developing Latin American NP databases and their practical applications to the drug discovery area.

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Section: Latin American Natural Product Databasesmentioning

confidence: 99%

Progress and Impact of Latin American Natural Product Databases

Gómez-García

Medina-Franco

2022

Biomolecules

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“…Ten compounds were identified as potential inhibitors of the enzyme [138]. In another study 13 compounds against Mycobacterium tuberculosis were identified from NuBBEDB [139]. The molecules are inhibitors of the serine/threonine protein kinase, which is essential for the growth and survival of the pathogen [140].…”

Section: Nubbedbmentioning

confidence: 99%

Progress and Impact of Latin American Natural Product Databases

Gómez-García¹,

Medina-Franco²

2022

Preprint

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Natural products (NPs) are a rich source of structurally novel molecules, and the chemical space they encompass is far from being fully explored. Over history, NPs have represented a significant source of bioactive molecules and have served as a source of inspiration for developing many drugs on the market. On the other hand, computer-aided drug design (CADD) has contributed to drug discovery research, mitigating costs and time. In this sense, compound databases represent a fundamental element for the CADD. This work reviews the progress toward developing compound databases of natural origin, particularly databases developed in Latin America, and their practical applications in the drug discovery area. We also survey the computational methods, emphasizing chemoinformatic approaches to profile natural product databases.

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“…Likewise, some countries in Latin America have published their own public NPs databases such as the NuBBE DB from Brazil which contains more than 2000 NPs [28], and BIOFACQUIM from Mexico, which contains a total of 531 molecules [29]. Furthermore, NPs databases had been used as a repository to identify several promising candidates to be considered for further development for the treatment of diseases [30], such as Chagas disease [31,32], Tuberculosis [33], Leishmaniasis [34,35], Schistosomiasis [36], and COVID-19 [37]. The present work introduces the first version of the Peruvian Natural Products Database (PeruNPDB), describing its assembly, curation, and chemoinformatic characterization of molecular diversity and coverage in chemical space.…”

Section: Introductionmentioning

confidence: 99%

PeruNPDB: The Peruvian Natural Products Database for in silico drug screening

Barazorda-Ccahuana

Ranilla

Candia-Puma

et al. 2023

Preprint

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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 full 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 compounds. Access to PeruNPDB is available for free (https://perunpdb.com.pe/). The PeruNPDB 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.

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Natural products from Brazilian biodiversity identified as potential inhibitors of PknA and PknB of M. tuberculosis using molecular modeling tools

Cited by 10 publications

References 61 publications

Progress and Impact of Latin American Natural Product Databases

Progress and Impact of Latin American Natural Product Databases

Progress and Impact of Latin American Natural Product Databases

PeruNPDB: The Peruvian Natural Products Database for in silico drug screening

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