Pharmacophore-based virtual screening, synthesis, biological evaluation, and molecular docking study of novel pyrrolizines bearing urea/thiourea moieties with potential cytotoxicity and CDK inhibitory activities

Pharmacophore-based virtual screening, synthesis, biological evaluation, and molecular docking study of novel pyrrolizines bearing urea/thiourea moieties with potential cytotoxicity and CDK inhibitory activities

In the current study, virtual screening of a small library of 1302 pyrrolizines bearing urea/thiourea moieties was performed. The top-scoring hits were synthesised and evaluated for their cytotoxicity against three cancer (MCF-7, A2780, and HT29) and one normal (MRC-5) cell lines. The results of the...

Full description

Bibliographic Details
Main Authors:	Ahmed M. Shawky, Nashwa A. Ibrahim, Mohammed A. S. Abourehab, Ashraf N. Abdalla, Ahmed M. Gouda
Format:	Article
Language:	English
Published:	Taylor & Francis Group 2021-01-01
Series:	Journal of Enzyme Inhibition and Medicinal Chemistry
Subjects:	pyrrolizine urea derivatives cytotoxicity apoptosis cell cycle cdk-2
Online Access:	http://dx.doi.org/10.1080/14756366.2020.1837124

Similar Items

Novel pyrrolizines bearing 3,4,5-trimethoxyphenyl moiety: design, synthesis, molecular docking, and biological evaluation as potential multi-target cytotoxic agents
by: Ahmed M. Shawky, et al.
Published: (2021-01-01)

Pyrrolizine-5-carboxamides: Exploring the impact of various substituents on anti-inflammatory and anticancer activities
by: Gouda Ahmed M., et al.
Published: (2018-09-01)

In Silico Approach Using Free Software to Optimize the Antiproliferative Activity and Predict the Potential Mechanism of Action of Pyrrolizine-Based Schiff Bases
by: Faisal A. Almalki, et al.
Published: (2021-06-01)

Design, Synthesis, and Biological Evaluation of Some Novel Pyrrolizine Derivatives as COX Inhibitors with Anti-Inflammatory/Analgesic Activities and Low Ulcerogenic Liability
by: Ahmed M. Gouda, et al.
Published: (2016-02-01)

Facile, Regio- and Diastereoselective Synthesis of Spiro-Pyrrolidine and Pyrrolizine Derivatives and Evaluation of Their Antiproliferative Activities
by: Abdulrahman I. Almansour, et al.
Published: (2014-07-01)

Crystal structures of 2′-benzoyl-1′-(4-methylphenyl)-1,1′,2,2′,5′,6′,7′,7a′-octahydrospiro[indole-3,3′-pyrrolizin]-2-one and 2′-(4-bromobenzoyl)-1′-(2-chlorophenyl)-1,1′,2,2′,5′,6′,7′,7a′-octahydrospiro[indole-3,3′-pyrrolizin]-2-one
by: M. Chandrarekha, et al.
Published: (2016-11-01)

The synthesis of 3-aryl-3-trifluoromethyl-2,3-dihydro-1H-pyrrolizin-1-ones
by: S. V. Melnykov, et al.
Published: (2019-02-01)

Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model
by: Jing-Wei Liang, et al.
Published: (2020-01-01)

Molecular motion in urea and thiourea adducts
by: Gilson, Denis Frank Robert
Published: (2012)

The Role of CDK2 and CDK9 in the Radiation Response of human HNSCC Cancer Cells
by: Soffar, Ahmed
Published: (2013)

Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6H,11aH-thiochromeno[3,4-b]pyrrolizine-6a-carboxylate
by: M. P. Savithri, et al.
Published: (2015-08-01)

Design and synthesis of 4-piperazinyl quinoline derived urea/thioureas for anti-breast cancer activity by a hybrid pharmacophore approach
by: Raja Solomon Viswas, et al.
Published: (2019-01-01)

Mechanochemical synthesis of thioureas, ureas and guanidines
by: Vjekoslav Štrukil
Published: (2017-09-01)

Synthesis and Biological Activity of Substituted Urea and Thiourea Derivatives Containing 1,2,4-Triazole Moieties
by: David E. Wedge, et al.
Published: (2013-03-01)

Biological evaluation, docking and molecular dynamic simulation of some novel diaryl urea derivatives bearing quinoxalindione moiety
by: Sedighe Sadeghian-Rizi, et al.
Published: (2017-01-01)

Anion Binding Studies of Urea and Thiourea Functionalized Molecular Clefts
by: Utsab Manna, et al.
Published: (2021-01-01)

Quantitative determination of urea, thiourea, and certain of their substitution products by spectrophotometric techniques
by: Hoseney, Russell Carl.
Published: (2015)

New Inclusion compounds of urea/thiourea/selenourea with peralkylated ammonium salts.
Published: (1996)

CDK4/6 Inhibitors in Melanoma: A Comprehensive Review
by: Mattia Garutti, et al.
Published: (2021-05-01)

Efficient Synthesis and Docking Analysis of Selective CDK9 Inhibitor NVP-2
by: Abdusaid Saidahmatov, et al.
Published: (2021-06-01)

Synthesis and characterization of some novel diaryl urea derivatives bearing quinoxalindione moiety
by: Sedighe Sadeghian-Rizi, et al.
Published: (2018-01-01)

Molecular and in vivo Functions of the CDK8 and CDK19 Kinase Modules
by: Marius Volker Dannappel, et al.
Published: (2019-01-01)

Designed construction of hydrogen-bonded host lattices with urea/thiourea, guanidinium and selected anions.
Published: (2009)

Identifying Cancers Impacted by CDK8/19
by: Igor B. Roninson, et al.
Published: (2019-08-01)

Targeting MYC dependency in ovarian cancer through inhibition of CDK7 and CDK12/13
by: Mei Zeng, et al.
Published: (2018-11-01)

Altered expression of the Cdk5 activator-like protein, Cdk5α, causes neurodegeneration, in part by accelerating the rate of aging
by: Joshua Spurrier, et al.
Published: (2018-03-01)

Crystal structures of two triazola-dioxola-benzenacyclononaphanes
by: Vijayan Viswanathan, et al.
Published: (2015-07-01)

Effect of urea supplemented and urea treated straw based diet on milk urea concentration in crossbred Karan-Fries cows
by: Sunil Kumar Sirohi, et al.
Published: (2010-01-01)

2'-[(4-Fluorophenyl)carbonyl]-1'-phenyl-1',2',5',6',7',7a'-hexahydrospiro[indole-3,3'-pyrrolizin]-2(1H)-one
by: Majal Sapnakumari, et al.
Published: (2013-05-01)

Design, Synthesis, and Molecular Docking of Paracyclophanyl-Thiazole Hybrids as Novel CDK1 Inhibitors and Apoptosis Inducing Anti-Melanoma Agents
by: Ashraf A. Aly, et al.
Published: (2020-11-01)

The Inhibition of CDK8/19 Mediator Kinases Prevents the Development of Resistance to EGFR-Targeting Drugs
by: Amanda C. Sharko, et al.
Published: (2021-01-01)

Inhibition chimique des Cdk : mécanisme biochimiques et conséquences cellulaires
by: Cot, Emilie
Published: (2010)

CDK8-Novel Therapeutic Opportunities
by: Ingeborg Menzl, et al.
Published: (2019-06-01)

Characterizing CDK8/19 Inhibitors through a NFκB-Dependent Cell-Based Assay
by: Jing Li, et al.
Published: (2019-10-01)

Combined CDK2 and CDK4/6 Inhibition Overcomes Palbociclib Resistance in Breast Cancer by Enhancing Senescence
by: Kamal Pandey, et al.
Published: (2020-11-01)

Cdk2 as a model for studying evolutionary selection and therapeutic responses in proliferating cancer cells
by: Bacevic, Katarina
Published: (2016)

Inhibition of Cdk8/Cdk19 Activity Promotes Treg Cell Differentiation and Suppresses Autoimmune Diseases
by: Zengli Guo, et al.
Published: (2019-08-01)

CDK16 promotes the progression and metastasis of triple-negative breast cancer by phosphorylating PRC1
by: Cai, C., et al.
Published: (2022)

Cyclin-dependent kinases and CDK inhibitors in virus-associated cancers
by: Shaian Tavakolian, et al.
Published: (2020-05-01)

Absolute configuration, stability, and interconversion of 6,7-dihydro-7-hydroxy-1-hydroxymethyl-5H-pyrrolizine valine adducts and their phenylthiohydantoin derivatives
by: Xiao Jiang, et al.
Published: (2015-06-01)

Cannot write session to /tmp/vufind_sessions/sess_0tck930u34okvsdgqojft5gh3h