Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library

Sigauke, Lester T; Taştan Bishop, Özlem; Lobb, Kevin A

Title: Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library
Creator: Sigauke, Lester T
Creator: Taştan Bishop, Özlem
Creator: Lobb, Kevin A
Subject: To be catalogued
Date Issued: 2021
Date: 2021
Type: text
Type: article
Identifier: http://hdl.handle.net/10962/451120
Identifier: vital:75020
Identifier: xlink:href="https://doi.org/10.1142/S2737416521500101"
Description: The large chemical space universe can be traversed by screening libraries of compounds that possess novel medicinally relevant chemistries, properties and complexity criteria. These libraries can be populated with the use of exhaustive, de novo approaches or inspired, combinatorial approaches. By assuming that natural products within screening libraries may be classified as a source of feedstock for populating virtual libraries, they can act as scaffolds upon which exhaustive approaches may be used in exploring chemical space. In order to achieve this, we have built DerivatizeME as a tool that enumerates derivatives of query compounds in order to evaluate their relevance for further assessment and development. This technique was applied to natural products present in the South African natural compound database (SANCDB). By expanding the chemical space of SANCDB compounds through the generation of SANCDB derivatives, we were able to graduate some natural products that were in undesirable regions of medicinally relevant chemical space, to acceptable regions of this chemical space. These modified scaffolds are available for further development, testing and evaluation in a manner similar to natural product driven focused libraries. The natural product parent is used, through its derivatives, instead of being discarded from screening protocols. This approach has the potential to enhance the efficiency of the natural product library in providing successful hits, amplifying the potential that they possess to access both novel bioactives and privileged scaffolds which may have otherwise been overlooked.
Format: computer
Format: online resource
Format: application/pdf
Format: 1 online resource (17 pages)
Format: pdf
Publisher: World Scientific
Language: English
Relation: Journal of Computational Biophysics and Chemistry
Relation: Sigauke, L.T., Taştan Bishop, Ö. and Lobb, K.A., 2021. Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library. Journal of Computational Biophysics and Chemistry, 20(03), pp.233-250
Relation: Journal of Computational Biophysics and Chemistry volume 20 number 03 p. 233 2021 2737-4173
Rights: Publisher
Rights: Use of this resource is governed by the terms and conditions of the World Scientific Copyright and Permissions Statement (https://0-www.worldscientific.com.wam.seals.ac.za/page/permissions)
Rights: Closed Access

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Tastan Bishop, Ozlem (Prof)

RU Research Unit in Bioinformatics (RUBi)

Lobb, Kevin Allan (Assoc Prof)

RU Department of Chemistry

SDG 03. Good Health and Well-Being

RU Department of Biochemistry, Microbiology and Bioinformatics

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