Retraction notice to “Analysis of Conocurvone, Ganoderic acid A and Oleuropein molecules against the main protease molecule of COVID-19 by in silico approaches: Molecular dynamics docking studies” [Engineering Analysis with Boundary Elements volume 150 (2023) Pages 583-598]

作者: Cakir, Bilal ; Mohammad Sajadi, S ; Le, Quynh Hoang ; Jahromi, Bahar Saadaie ; Far, Bahareh Farasati ; Abdelmalek, Zahra ; Kaspour, Sogand ; Inc, Mustafa

[This retracts the article DOI: 10.1016/j.enganabound.2023.02.043.].

2023-05-01·Engineering Analysis with Boundary Elements

RETRACTED: Analysis of Conocurvone, Ganoderic acid A and Oleuropein molecules against the main protease molecule of COVID-19 by in silico approaches: Molecular dynamics docking studies

Article

作者: Sajadi, S Mohammad ; Cakir, Bilal ; Le, Quynh Hoang ; Jahromi, Bahar Saadaie ; Far, Bahareh Farasati ; Abdelmalek, Zahra ; Kaspour, Sogand ; Inc, Mustafa

Traditional medicines against COVID-19 have taken important outbreaks evidenced by multiple cases, controlled clinical research, and randomized clinical trials. Furthermore, the design and chemical synthesis of protease inhibitors, one of the latest therapeutic approaches for virus infection, is to search for enzyme inhibitors in herbal compounds to achieve a minimal amount of side-effect medications. Hence, the present study aimed to screen some naturally derived biomolecules with anti-microbial properties (anti-HIV, antimalarial, and anti-SARS) against COVID-19 by targeting coronavirus main protease via molecular docking and simulations. Docking was performed using SwissDock and Autodock4, while molecular dynamics simulations were performed by the GROMACS-2019 version. The results showed that Oleuropein, Ganoderic acid A, and conocurvone exhibit inhibitory actions against the new COVID-19 proteases. These molecules may disrupt the infection process since they were demonstrated to bind at the coronavirus major protease's active site, affording them potential leads for further research against COVID-19.

2010-09-01·Bioorganic & Medicinal Chemistry3区 · 医学

Antiviral agents 2. Synthesis of trimeric naphthoquinone analogues of conocurvone and their antiviral evaluation against HIV

3区 · 医学

Article

作者: Eric D. Jones ; Alan D. Robertson ; Susan Cox ; Nick Vandegraaff ; Paula J. de Bruyn ; David Rhodes ; David G. Bourke ; Ian T. Crosby ; Jonathan A.V. Coates

The synthesis of a new series of conocurvone analogues is presented that explores the importance of the pyran rings of conocurvone, their degree of unsaturation as well as the role of alkoxy functionalities as pyran ring replacements, for the inhibition of the HIV-1 integrase (IN) enzyme. Difficulties in synthesising a trimeric naphthoquinone where the central quinone bears a peri-dihydropyran ring was attributed to distortion of the electrophilic dihaloquinone successfully utilised in the past. Increased electron density could also be a factor in reducing reactivity. The desired central dihydropyran bearing trimeric naphthoquinone was successfully synthesised by using a more reactive bromo-tosyloxyquinone intermediate. A maleimide derivative, where the central quinone between the pendant hydroxyquinones was replaced, was successfully synthesised and although it exhibited comparable enzyme inhibitory activity it had negligible HIV inhibitory cellular activity. Compounds were assessed for activity in both in vitro assays using purified recombinant HIV-1 IN and demonstrated superior or comparable activity to conocurvone derivatives previously reported.

100 项与 Conocurvone 相关的药物交易

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研发状态

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适应症	最高研发状态	国家/地区	公司	日期
HIV感染	药物发现	澳大利亚	The Macfarlane Burnet Institute For Medical Research & Public	-
HIV感染	药物发现	美国	National Institutes of Health	-
HIV感染	药物发现	澳大利亚	CSL Innovation Pty Ltd.	-