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
Creator: Olasupo, Idris A
Creator: Mugumbate, Grace C
Creator: Lobb, Kevin A
Creator: Klein, Rosalyn
Creator: Sayed, Yasien
Creator: Tshiwawa, Tendamudzimu
Creator: Kaye, Perry T
Subject: To be catalogued
Date Issued: 2022
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
Format: online resource
Format: application/pdf
Format: 1 online resource (8 pages)
Format: pdf
Publisher: Elsevier
Language: English
Relation: Journal of Molecular Structure
Relation: 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
Relation: 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)

Kaye, Perry T (Distinguished Fellow Emeritus Professor)

Lobb, Kevin Allan (Assoc Prof)

RU Department of Chemistry

SDG 03. Good Health and Well-Being

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