Challenges in natural product-based drug discovery assisted with in silico -based methods.

Autor:	Simoben CV; Center for Drug Discovery, Faculty of Science, University of Buea P.O. Box 63 Buea CM-00237 Cameroon veranso.conrad@gmail.com.; Structural Genomics Consortium, University of Toronto Toronto Ontario M5G 1L7 Canada.; Department of Pharmacology & Toxicology, University of Toronto Toronto Ontario M5S 1A8 Canada., Babiaka SB; Center for Drug Discovery, Faculty of Science, University of Buea P.O. Box 63 Buea CM-00237 Cameroon veranso.conrad@gmail.com.; Department of Chemistry, University of Buea Buea Cameroon.; Department of Microbial Bioactive Compounds, Interfaculty Institute for Microbiology and Infection Medicine, University of Tübingen 72076 Tübingen Germany., Moumbock AFA; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg Freiburg Germany., Namba-Nzanguim CT; Center for Drug Discovery, Faculty of Science, University of Buea P.O. Box 63 Buea CM-00237 Cameroon veranso.conrad@gmail.com.; Department of Chemistry, University of Buea Buea Cameroon., Eni DB; Center for Drug Discovery, Faculty of Science, University of Buea P.O. Box 63 Buea CM-00237 Cameroon veranso.conrad@gmail.com.; Department of Chemistry, University of Buea Buea Cameroon., Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000 Mexico City 04510 Mexico., Günther S; Institute of Pharmaceutical Sciences, Albert-Ludwigs-Universität Freiburg Freiburg Germany., Ntie-Kang F; Center for Drug Discovery, Faculty of Science, University of Buea P.O. Box 63 Buea CM-00237 Cameroon veranso.conrad@gmail.com.; Department of Chemistry, University of Buea Buea Cameroon.; Institute of Pharmacy, Martin-Luther University Halle-Wittenberg Halle (Saale) Germany wolfgang.sippl@pharmazie.uni-halle.de., Sippl W; Institute of Pharmacy, Martin-Luther University Halle-Wittenberg Halle (Saale) Germany wolfgang.sippl@pharmazie.uni-halle.de.
Jazyk:	angličtina
Zdroj:	RSC advances [RSC Adv] 2023 Oct 30; Vol. 13 (45), pp. 31578-31594. Date of Electronic Publication: 2023 Oct 30 (Print Publication: 2023).
DOI:	10.1039/d3ra06831e
Abstrakt:	The application of traditional medicine by humans for the treatment of ailments as well as improving the quality of life far outdates recorded history. To date, a significant percentage of humans, especially those living in developing/underprivileged communities still rely on traditional medicine for primary healthcare needs. In silico -based methods have been shown to play a pivotal role in modern pharmaceutical drug discovery processes. The application of these methods in identifying natural product (NP)-based hits has been successful. This is very much observed in many research set-ups that use rationally in silico -based methods in combination with experimental validation techniques. The combination has rendered the use of in silico -based approaches even more popular and successful in the investigation of NPs. However, identifying and proposing novel NP-based hits for experimental validation comes with several challenges such as the availability of compounds by suppliers, the huge task of separating pure compounds from complex mixtures, the quantity of samples available from the natural source to be tested, not to mention the potential ecological impact if the natural source is exhausted. Because most peer-reviewed publications are biased towards "positive results", these challenges are generally not discussed in publications. In this review, we highlight and discuss these challenges. The idea is to give interested scientists in this field of research an idea of what they can come across or should be expecting as well as prompting them on how to avoid or fix these issues. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.)
Databáze:	MEDLINE
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