Synthesis, stereochemistry and in vitro STD NMR and in silico HIV-1 PR enzyme-binding potential of MBH-derived inhibitors

Tukulula, Matshawandile; Olasupo, Idris A; Mugumbate, Grace C; Lobb, Kevin A; Klein, Rosalyn; Sayed, Yasien; Tshiwawa, Tendamudzimu; Kaye, Perry T

Title: Synthesis, stereochemistry and in vitro STD NMR and in silico HIV-1 PR enzyme-binding potential of MBH-derived inhibitors
Creator: Tukulula, Matshawandile, Olasupo, Idris A, Mugumbate, Grace C, Lobb, Kevin A, Klein, Rosalyn, Sayed, Yasien, Tshiwawa, Tendamudzimu, Kaye, Perry T
Subject: To be catalogued
Date: 2022
Type: text
Type: article
Identifier: http://hdl.handle.net/10962/452813
Identifier: vital:75172
Identifier: xlink:href="https://doi.org/10.1016/j.molstruc.2022.133716"
Description: Aza-Michael reactions of a pyridine-3-carbaldehyde-derived Morita-Baylis-Hillman (MBH) adduct with various amines have afforded a series of 10 diastereomeric products, stereochemical analysis of which has been achieved using a combination of NMR (1D, 2D and NOESY) and computer modelling methods. Saturation Transfer Difference (STD) 1H NMR spectroscopy and in silico molecular docking studies have been used to explore the HIV-1 protease sub-type C enzyme binding potential of these compounds in five different HIV-1 PR enzyme receptors.
Format: computer, online resource, application/pdf, 1 online resource (8 pages), pdf
Publisher: Elsevier
Language: English
Relation: Journal of Molecular Structure, Tukulula, M., Olasupo, I.A., Mugumbate, G.C., Lobb, K.A., Klein, R., Sayed, Y., Tshiwawa, T. and Kaye, P.T., 2022. Synthesis, stereochemistry and in vitro STD NMR and in silico HIV-1 PR enzyme-binding potential of MBH-derived inhibitors. Journal of Molecular Structure, 1268, p.133716, Journal of Molecular Structure volume 1268 p. 133716 2022 1872-8014
Rights: Publisher
Rights: Use of this resource is governed by the terms and conditions of the Elsevier Terms and Conditions Statement (https://www.elsevier.com/legal/elsevier-website-terms-and-conditions)
Rights: Closed Access

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Klein, Rosalyn (Assoc Prof)

RU Centre for Chemico- and Biomedicinal Research (CCBR)

Lobb, Kevin Allan (Assoc Prof)

Kaye, Perry T (Distinguished Fellow Emeritus Professor)

RU Department of Chemistry

SDG 03. Good Health and Well-Being

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