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Aminopropylindenes derived from Grundmann's ketone as a novel chemotype of oxidosqualene cyclase inhibitors

TLDR
A N,N-dimethylaminopropyl derivative showed promising inhibition of Trypanosoma cruzi OSC in combination with low cytotoxicity, and showed significant reduction of cholesterol biosynthesis in a human cell line.
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This article is published in European Journal of Medicinal Chemistry.The article was published on 2013-05-01 and is currently open access. It has received 16 citations till now. The article focuses on the topics: Lanosterol.

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Citations
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Journal ArticleDOI

Biosynthetic Mechanism of Lanosterol: Cyclization.

TL;DR: The elaborate, state-of-the-art two-dimensional QM/MM MD simulations have clearly shown that the cyclization of the A-C rings involves a nearly concerted, but highly asynchronous cyclization, to yield a stable intermediate with "6-6-5" rings.
Journal ArticleDOI

Concerted Cyclization of Lanosterol C-Ring and D-Ring Under Human Oxidosqualene Cyclase Catalysis: An ab Initio QM/MM MD Study.

TL;DR: State-of-the-art ab initio QM/MM MD simulations are employed to investigate the detailed cyclization mechanism of C-ring and D-ring formation and reveal that the C and D rings are formed near-synchronously from a stable "6-6-5" ring intermediate.
Journal ArticleDOI

Synthesis and biological evaluation of novel N-alkyl tetra- and decahydroisoquinolines: novel antifungals that target ergosterol biosynthesis.

TL;DR: The compounds with C11‐alkyl chains showed antifungal potency comparable to clotrimazole, and inhibit enzymes of the ergosterol biosynthesis (Δ14‐reductase and Δ8,7‐isomerase), depending on the heterocyclic scaffold and the investigated species.
Journal ArticleDOI

Analysis and Experimental Inhibition of Distal Cholesterol Biosynthesis

TL;DR: An overview of the post-squalene pathway of cholesterol biosynthesis, its inhibition, the biological functions of its intermediates and the chemical analysis of cholesterol and its physiological as well as non-physiological precursors is given.
Journal ArticleDOI

Design strategies of oxidosqualene cyclase inhibitors: Targeting the sterol biosynthetic pathway.

TL;DR: The most promising OSC inhibitors from different organisms and their potential for the development of new antiparasitic, antifungal, hypocholesterolemic and anticancer drugs are reviewed.
References
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Journal ArticleDOI

Rapid colorimetric assay for cellular growth and survival: Application to proliferation and cytotoxicity assays

TL;DR: A tetrazolium salt has been used to develop a quantitative colorimetric assay for mammalian cell survival and proliferation and is used to measure proliferative lymphokines, mitogen stimulations and complement-mediated lysis.
Journal ArticleDOI

A simplification of the protein assay method of Lowry et al. which is more generally applicable

TL;DR: A simple method based on a linear log-log protein standard curve is presented to permit rapid and totally objective protein analysis using small programmable calculators.
Journal ArticleDOI

Structure and function of a squalene cyclase

TL;DR: The crystal structure of squalene-hopene cyclase from Alicyclobacillus acidocaldarius was determined and reveals a membrane protein with membrane-binding characteristics similar to those of prostaglandin-H2 synthase, the only other reported protein of this type.
Journal ArticleDOI

Insight into steroid scaffold formation from the structure of human oxidosqualene cyclase

TL;DR: The target protein with an inhibitor that showed cholesterol lowering in vivo opens the way for the structure-based design of new OSC inhibitors, and the complex with the reaction product lanosterol gives a clear picture of the way in which the enzyme achieves product specificity in this highly exothermic cyclization reaction.
Journal ArticleDOI

Isolation of an Arabidopsis thaliana gene encoding cycloartenol synthase by functional expression in a yeast mutant lacking lanosterol synthase by the use of a chromatographic screen

TL;DR: The cloning and characterization of CAS1, an Arabidopsis thaliana gene encoding cycloartenol synthase, is reported, which should be generally applicable to genes responsible for secondary metabolite biosynthesis.
Related Papers (5)
Frequently Asked Questions (16)
Q1. What contributions have the authors mentioned in the paper "Aminopropylindenes derived from grundmann’s ketone as a novel chemotype of oxidosqualene cyclase inhibitors" ?

In this paper, a series of aminopropylindenes, designed as mimics of a cationic high energy intermediate in the oxidosqualene cyclase ( OSC ) -mediated cyclization of to lanosterol were prepared from Grundmann 's ketone. 

Incubation in the presence of 2-13C-acetate leads to the incorporation of 13C atoms into the cholesterol molecules biosynthesized during the incubation period, and allows us to distinguish newly synthesised cholesterol from unlabelled matrix cholesterol that was present in the cells before incubation, by GC-MS. 

Since the stereocenters at both C-3a and C-4 were to be destroyed in the subsequent step, intermediate 2 was purified only superficially over a short silica column. 

The screening results of this first, relatively small collection of inhibitors gave first insights into structure-activity-relationships, showing that the size and charge of the side chain have significant impact on activity, selectivity, and cytotoxicity of the compounds. 

At a fixed concentration of 1 µM 4 and 6 led to a decrease of overall cholesterol biosynthesis of >90% compared to untreated control samples. 

N-Oxide 9 showed moderate cytotoxicity (IC50 = 20 M), what makes it less attractive for further drug development compared to its tertiaryamino analogue 6, which is, like all other primary and secondary amines investigated here, devoid of cytotoxicity. 

The compounds were tested in vitro for inhibition of five different oxidosqualene cyclases, among which four lanosterol synthases (from Saccharomyces cerevisiae, Trypanosoma cruzi, Pneumocystis carinii and Homo sapiens), and one cycloartenol synthase (from Arabidopsis thaliana). 

In a whole cell assay on a human cell line compounds 4 and 6 showed strong inhibition of total cholesterol biosynthesis, indicating that this class of inhibitors has proper physicochemical properties for being active in living cells. 

The concept of combining a significant partial structure of the steroid backbone with functional groups which are able to mimic cationic high energy intermediates, is promising for further evaluation. 

A first screening for cytotoxic activities of the compounds was performed in a MTT assay according to the method of Mosmann [32] on human leukaemia HL-60 cells. 

4 and 6, which showed significant inhibition of human OSC in the in vitro screenings (Table 1), were subjected to a whole cell assay on human HL-60 cells in order to investigate their activity at the cellular level. 

The piperidine substituent was selected since it might additionally mimic the ring A of the sterol, the N-allylN-methyl motif was selected, since it can be found in the benzophenone-type OSC inhibitor Ro-48-8071 (Fig. 1), which had recently been co-crystallized with human OSC and shown to bind to the enzyme in a manner like the pro-C-4 HEI A (Figure 2) does [5]. 

Among the target enzymes, cycloartenol synthase from the plant A. thaliana appeared to be the most sensitive to the inhibitors, with IC50 values ≤1 µM for five of the six compounds assayed (Table 1). 

This paper describes the design, synthesis, and biological evaluation of a series of aminopropylindenes as a new chemotype of oxidosqualene cyclase (OSC) inhibitors. 

IC50 [M]_________________________________________________________________Cisplatin 5 Ro 48-8071 8 BIBX 79 > 50 4 >100 5 >100 6 >100 7 >100 8 3.5 9 20________________________________________________________________Compounds 

The oxidosqualene cyclases of the other species tested are more sensitive to inhibitors with small substituents at the nitrogen, and show no or only week inhibitory effects if bulky residues were chosen.