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Inhibition of Oncogenic Kinases: An In Vitro Validated Computational Approach Identified Potential Multi-Target Anticancer Compounds

Nazia Ikram, Muhammad Usman Mirza, Michiel Vanmeert, Matheus Froeyen, Outi M. H. Salo-Ahen, Muhammad Tahir, Aamer Qazi, Sarfraz Ahmad
2019 Biomolecules  
For this, chemoinformatics and structure-based virtual screening approaches were combined with an in vitro validation of lead hits on both cancerous and non-cancerous cell lines.  ...  This led to the identification of 12 and 9 compounds against RTKs and STKs, respectively.  ...  ., one of the founders of the Mcule drug discovery platform, for his support in providing us with large-scale virtual screening, free of charge.  ... 
doi:10.3390/biom9040124 fatcat:t6ym7ngimzdbpltypeqfwx56um

In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

Zarko Gagic, Dusan Ruzic, Nemanja Djokovic, Teodora Djikic, Katarina Nikolic
2020 Frontiers in Chemistry  
Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules,  ...  Kinase inhibitors are clinically very important and widely used antineoplastic drugs.  ...  ACKNOWLEDGMENTS The authors kindly acknowledge national project number 172033 supported by the Ministry of Education, Science and Technological development of the Republic of Serbia.  ... 
doi:10.3389/fchem.2019.00873 pmid:31970149 pmcid:PMC6960140 fatcat:725g6v22hfhgniplq2xdlxed4m

Large-Scale Target Identification of Herbal Medicine Using a Reverse Docking Approach

Haiping Zhang, Jianbo Pan, Xuli Wu, Ai-Ren Zuo, Yanjie Wei, Zhi-Liang Ji
2019 ACS Omega  
We evaluated the pipeline using three traditional Chinese medicine ingredients such as acteoside, quercetin, and epigallocatechin gallate as examples.  ...  In this study, we developed a novel computational pipeline for assisting de novo identification of protein targets for herbal ingredients.  ...  , docking-based methods have shown their impressive performance in large-scale structure-based virtual screening for candidate drugs. 9 Most of docking approaches screen pool of ligands against a defined  ... 
doi:10.1021/acsomega.9b00020 pmid:31460061 pmcid:PMC6648299 fatcat:a5brxmejhjebbenk6zkzxwa3zm

Diversity-Oriented Synthetic Strategies Applied to Cancer Chemical Biology and Drug Discovery

Ian Collins, Alan Jones
2014 Molecules  
to phenotypic and biochemical screens.  ...  How can diversity-oriented strategies for chemical synthesis provide chemical tools to help shape our understanding of complex cancer pathways and progress anti-cancer drug discovery efforts?  ...  IC designed the review, coordinated the review, and drafted the manuscript. AMJ designed the review, coordinated the review, and drafted the manuscript.  ... 
doi:10.3390/molecules191117221 pmid:25350364 pmcid:PMC6270883 fatcat:zeevlwsvmffd5la747cusojdgm

In silico identification and biochemical validation of plausible molecular targets of 4-thiazolidinone derivative Les-3833 as a potential anticancer agent

L. Kоbylinska, Department of Biochemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine, D. Khylyuk, I. Subtelna, M. Kitsera, R. Lesyk, Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine, Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine, Institute of Cell Biology, National Academy of Sciences of Ukraine, Lviv, Ukraine;, Department of Pharmaceutical, Organic and Bioorganic Chemistry, Danylo Halytsky Lviv National Medical University, Lviv, Ukraine
2021 Ukrainian Biochemical Journal  
Molecular docking is an in silico receptor-directed virtual screening method designed to evaluate the level and energy of binding of a protein-ligand complex.  ...  A virtual pharmacophore was based on the structure of the Chk-1 inhibitor obtained by Huang et al. [12] .  ... 
doi:10.15407/ubj93.02.007 fatcat:hnfs63vzxvfvzhscne5idvkdjq

A review of recent progress (2002-2012) on the biological activities of pyrazoles

2013 ARKIVOC  
The classification we have used is based on chemical structure considerations and not in terms of the therapeutic area which is the more common approach.  ...  In this review, we report the structures of 243 pyrazoles with their corresponding biological activities.  ...  Acknowledgements The present work has been supported by grants SAF2009-12422-C02-02 and RTA (RED Trastornos Adictivos RD06/001/0014).  ... 
doi:10.3998/ark.5550190.p008.131 fatcat:lutop6gzovd6nnvv5nies36wsi

Targeting Protein-Protein Interactions in the DNA Damage Response Pathways for Cancer Chemotherapy

Kerry Silva McPherson, Dmitry Korzhnev
2021 RSC Chemical Biology  
DDR alternation is a hallmark of...  ...  Cellular DNA damage response (DDR) is an extensive signaling network that orchestrates DNA damage recognition, repair and avoidance, cell cycle progression and cell death.  ...  Kyle Hadden and Dmitry M. Korzhnev.  ... 
doi:10.1039/d1cb00101a pmid:34458830 pmcid:PMC8342002 fatcat:l3jxmk2uuff3plxe5zheeogkeq

Increasing the Potential Targets and Molecularly Targeted Agent Combinations Against Cancer Cell Proliferation

Victor M Valdespino, Victor E Valdespino Castillo, Patricia M Valdespino Castillo
2017 Journal of Cell Signaling  
This critical review provides an overview of the use of the CDK4/6 inhibitors as the first cell cycle inhibitor that improve the outcomes of patients with HR+ breast cancer.  ...  Discusses the connection of different inhibitory agents to modify cell proliferation signaling pathways and sketches the potential use of other molecularly targeted agents in close relationship with proliferation  ...  Docking and pharmacophore modeling have been widely used in virtual screening studies to identify novel compounds against drug targets.  ... 
doi:10.4172/2576-1471.1000139 fatcat:s63iovbhqnbavhlu3gik42kgzu

The Anticancer Activity of a First-in-class Small-molecule Targeting PCNA

Long Gu, Robert Lingeman, Fumiko Yakushijin, Emily Sun, Qi Cui, Jianfei Chao, Weidong Hu, Hongzhi Li, Robert J. Hickey, Jeremy M. Stark, Yate-Ching Yuan, Yuan Chen (+6 others)
2018 Clinical Cancer Research  
Based on these findings, we sought small molecules targeting this peptide region as potential broad-spectrum anti-cancer agents.  ...  These findings demonstrated the potential of this compound as a novel therapeutic agent warranting clinical investigation for cancer treatment.  ...  Acknowledgments We thank the City of Hope Analytical Cytometry Core for help with flow cytometry work, the Translational Biomarker Discovery Core for validating the quality and authenticity of AOH1160  ... 
doi:10.1158/1078-0432.ccr-18-0592 pmid:29967249 pmcid:PMC6279569 fatcat:grt24tzuebhrpp2scterhlflqi

Chalcone Derivatives: Role in Anticancer Therapy

Yang Ouyang, Juanjuan Li, Xinyue Chen, Xiaoyu Fu, Si Sun, Qi Wu
2021 Biomolecules  
In this review, we will summarize the recent advances of the chalcone family as potential anticancer agents and the mechanisms of action.  ...  However, despite the encouraging results for their response to cancers observed in clinical studies, a full description of toxicity is required for their clinical use as safe drugs for the treatment of  ...  Song et al. discovered human carboxylesterase 2 (hCES2A) inhibitors obtained from Glycyrrhiza inflata through a combination of docking-based virtual screening and fluorescence-based inhibition assays  ... 
doi:10.3390/biom11060894 pmid:34208562 pmcid:PMC8234180 fatcat:hfbnz5uiuzadjgzetvseqk6xwy

Identification of a lead small-molecule inhibitor of the Aurora kinases using a structure-assisted, fragment-based approach

S. L. Warner
2006 Molecular Cancer Therapeutics  
Based on these computational methods, a new generation of inhibitors derived from quinazoline and pyrimidine-based tricyclic scaffolds were synthesized and evaluated for Aurora A kinase inhibitory activity  ...  To identify small-molecule inhibitors of the Aurora kinases, we undertook a structure-based design approach that used three-dimensional structural models of the Aurora A kinase and molecular docking simulations  ...  Cory Grand and Yu Zhao for assistance in drug assays, Ruben Muñoz for his help in figure preparation, and Dr. David Bishop for proofreading and editing the text and figures.  ... 
doi:10.1158/1535-7163.mct-05-0524 pmid:16891462 fatcat:sbananorovb3dhj76qea2qmfx4

The Azaindole Framework in the Design of Kinase Inhibitors

Jean-Yves Mérour, Frédéric Buron, Karen Plé, Pascal Bonnet, Sylvain Routier
2014 Molecules  
This review article illustrates the growing use of azaindole derivatives as kinase inhibitors and their contribution to drug discovery and innovation.  ...  An analysis of their mode of binding based on X-ray crystallography data gives structural insights for the design of more potent and selective inhibitors.  ...  produits de la mer», the ARC Foundation for Cancer research, the Labex IRON (ANR-11-LABX-0018-01) and the Région Centre/FEDER (Cosmi programs) for their financial support.  ... 
doi:10.3390/molecules191219935 pmid:25460315 fatcat:7iduj6rgtfhsfjvhq3bqzhseze

Recent Advances in Indazole-Containing Derivatives: Synthesis and Biological Perspectives

Shu-Guang Zhang, Chao-Gen Liang, Wei-Hua Zhang
2018 Molecules  
The current developments in the biological activities of indazole-based compounds are also presented.  ...  Diversely substituted indazole derivatives bear a variety of functional groups and display versatile biological activities; hence, they have gained considerable attention in the field of medicinal chemistry  ...  Biological evaluation indicated that these multi-target inhibitors exhibited considerable potential as novel anti-angiogeneic and anticancer agents.  ... 
doi:10.3390/molecules23112783 fatcat:xvzbec2qhfhx7p354ijsqrbisq

Oximes: Novel Therapeutics with Anticancer and Anti-Inflammatory Potential

Igor Schepetkin, Mark Plotnikov, Andrei Khlebnikov, Tatiana Plotnikova, Mark Quinn
2021 Biomolecules  
Some oximes are inhibitors of lipoxygenase 5, human neutrophil elastase, and proteinase 3.  ...  Oximes have been studied for decades because of their significant roles as acetylcholinesterase reactivators.  ...  Using a combination of in silico virtual screening of potential anti-diabetic candidates and an in vitro study using an insulin-resistant model of 3T3-L1 adipocytes, Choudhary et al.  ... 
doi:10.3390/biom11060777 pmid:34067242 fatcat:geram4qdcfc5dofjjoivi4usdy

Imidazoles as Potential Anticancer Agents: An Update on Recent Studies

Pankaj Sharma, Chris LaRosa, Janet Antwi, Rajgopal Govindarajan, Karl A. Werbovetz
2021 Molecules  
This review is intended to provide an overview of recent advances in imidazole-based anticancer drug discovery and development, as well as inspire the design and synthesis of new anticancer molecules.  ...  This review summarizes recent reports of imidazole/fused imidazole derivatives as anticancer agents appearing in the peer-reviewed literature from 2018 through 2020.  ...  As a follow-up to these studies, Serafini et al. identified benzimidazoles as IDO1 inhibitors with the aid of a virtual screen of the IDO1 active site using the ZINC15 database [154] .  ... 
doi:10.3390/molecules26144213 pmid:34299488 pmcid:PMC8307698 fatcat:7in3vq32ajge7jjhmk7zrzbdxu
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