South African Abietane Diterpenoids and their analogs as potential antimalarials: novel insights from hybrid computational approaches

Musyoka, Thommas M; Tastan Bishop, Özlem

Title: South African Abietane Diterpenoids and their analogs as potential antimalarials: novel insights from hybrid computational approaches
Creator: Musyoka, Thommas M
Creator: Tastan Bishop, Özlem
Date Issued: 2019
Date: 2019
Type: text
Type: article
Identifier: http://hdl.handle.net/10962/162665
Identifier: vital:40971
Identifier: https://doi.org/10.3390/molecules24224036
Description: The hemoglobin degradation process in Plasmodium parasites is vital for nutrient acquisition required for their growth and proliferation. In P. falciparum, falcipains (FP-2 and FP-3) are the major hemoglobinases, and remain attractive antimalarial drug targets. Other Plasmodium species also possess highly homologous proteins to FP-2 and FP-3. Although several inhibitors have been designed against these proteins, none has been commercialized due to associated toxicity on human cathepsins (Cat-K, Cat-L and Cat-S). Despite the two enzyme groups sharing a common structural fold and catalytic mechanism, distinct active site variations have been identified, and can be exploited for drug development. Here, we utilize in silico approaches to screen 628 compounds from the South African natural sources to identify potential hits that can selectively inhibit the plasmodial proteases.
Format: 26 page
Format: pdf
Language: English
Relation: Molecules
Relation: Musyoka, T. and Bishop, Ö.T., 2019. South African Abietane Diterpenoids and their analogs as potential antimalarials: novel insights from hybrid computational approaches. Molecules, 24(22), p.4036
Relation: Molecules volume 24 number 22 1 25 October 2019 1420-3049
Rights: Publisher
Rights: Use of this resource is governed by the terms and conditions of the MDPI Open Access Statement (https://www.int-res.com/journals/terms-of-use/)

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Tastan Bishop, Ozlem (Prof)

RU Research Unit in Bioinformatics (RUBi)

RU Department of Biochemistry, Microbiology and Biotechnology

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