{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T16:08:38Z","timestamp":1791216518782,"version":"4.1.0"},"reference-count":103,"publisher":"Public Library of Science (PLoS)","issue":"5","license":[{"start":{"date-parts":[[2024,5,22]],"date-time":"2024-05-22T00:00:00Z","timestamp":1716336000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:sec id=\"sec001\">\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>In the search for better anticancer drugs, computer-aided drug design (CADD) techniques play an indispensable role in facilitating the lengthy and costly drug discovery process especially when natural products are involved. Anthraquinone is one of the most widely-recognized natural products with anticancer properties. This review aimed to systematically assess and synthesize evidence on the utilization of CADD techniques centered on the anthraquinone scaffold for cancer treatment.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec002\">\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>The conduct and reporting of this review were done in accordance to the Preferred Reporting Items for Systematic Reviews and Meta-analysis (PRISMA) 2020 guideline. The protocol was registered in the \u201cInternational prospective register of systematic reviews\u201d database (PROSPERO: CRD42023432904) and also published recently. The search strategy was designed based on the combination of concept 1 \u201cCADD or virtual screening\u201d, concept 2 \u201canthraquinone\u201d and concept 3 \u201ccancer\u201d. The search was executed in PubMed, Scopus, Web of Science and MedRxiv on 30 June 2023.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec003\">\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>Databases searching retrieved a total of 317 records. After deduplication and applying the eligibility criteria, the final review ended up with 32 articles in which 3 articles were found by citation searching. The CADD methods used in the studies were either structure-based alone (69%) or combined with ligand-based methods via parallel (9%) or sequential (22%) approaches. Molecular docking was performed in all studies, with Glide and AutoDock being the most popular commercial and public software used respectively. Protein data bank was used in most studies to retrieve the crystal structure of the targets of interest while the main ligand databases were PubChem and Zinc. The utilization of in-silico techniques has enabled a deeper dive into the structural, biological and pharmacological properties of anthraquinone derivatives, revealing their remarkable anticancer properties in an all-rounded fashion.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec id=\"sec004\">\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>By harnessing the power of computational tools and leveraging the natural diversity of anthraquinone compounds, researchers can expedite the development of better drugs to address the unmet medical needs in cancer treatment by improving the treatment outcome for cancer patients.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1371\/journal.pone.0301396","type":"journal-article","created":{"date-parts":[[2024,5,22]],"date-time":"2024-05-22T13:29:50Z","timestamp":1716384590000},"page":"e0301396","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":12,"title":["Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A systematic review"],"prefix":"10.1371","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9716-2708","authenticated-orcid":true,"given":"Hui Ming","family":"Chua","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4840-0460","authenticated-orcid":true,"given":"Said","family":"Moshawih","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nurolaini","family":"Kifli","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hui Poh","family":"Goh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Long Chiau","family":"Ming","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2024,5,22]]},"reference":[{"key":"pone.0301396.ref001","first-page":"17","article-title":"Cancer statistics, 2023.","volume":"73","author":"RL Siegel","year":"2023","journal-title":"CA: A Cancer Journal for Clinicians."},{"key":"pone.0301396.ref002","doi-asserted-by":"crossref","first-page":"209","DOI":"10.3322\/caac.21660","article-title":"Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries.","volume":"71","author":"H Sung","year":"2021","journal-title":"CA Cancer J Clin."},{"key":"pone.0301396.ref003","first-page":"141","article-title":"Drug resistance and combating drug resistance in cancer","volume":"2","author":"X Wang","year":"2019","journal-title":"Cancer Drug Resist"},{"key":"pone.0301396.ref004","doi-asserted-by":"crossref","first-page":"101350","DOI":"10.1016\/j.jddst.2019.101350","article-title":"A concise review on cancer treatment methods and delivery systems","volume":"54","author":"E Bidram","year":"2019","journal-title":"Journal of Drug Delivery Science and Technology"},{"key":"pone.0301396.ref005","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1007\/s40273-021-01065-y","article-title":"How Much Does It Cost to Research and Develop a New Drug? A Systematic Review and Assessment.","volume":"39","author":"M Schlander","year":"2021","journal-title":"PharmacoEconomics."},{"key":"pone.0301396.ref006","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1038\/nrd3078","article-title":"How to improve R&D productivity: the pharmaceutical industry\u2019s grand challenge","volume":"9","author":"SM Paul","year":"2010","journal-title":"Nature Reviews Drug Discovery"},{"key":"pone.0301396.ref007","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27051496","article-title":"Drug Design-Past, Present, Future.","volume":"27","author":"I. Doytchinova","year":"2022","journal-title":"Molecules"},{"key":"pone.0301396.ref008","doi-asserted-by":"crossref","first-page":"1239","DOI":"10.1111\/j.1476-5381.2010.01127.x","article-title":"Principles of early drug discovery","volume":"162","author":"JP Hughes","year":"2011","journal-title":"Br J Pharmacol"},{"key":"pone.0301396.ref009","doi-asserted-by":"crossref","first-page":"49","DOI":"10.3390\/pharmaceutics15010049","article-title":"A Guide to In Silico Drug Design.","volume":"15","author":"Y Chang","year":"2023","journal-title":"Pharmaceutics"},{"key":"pone.0301396.ref010","doi-asserted-by":"crossref","first-page":"878","DOI":"10.3390\/biom12070878","article-title":"Target-Based Small Molecule Drug Discovery for Colorectal Cancer: A Review of Molecular Pathways and In Silico Studies.","volume":"12","author":"S Moshawih","year":"2022","journal-title":"Biomolecules"},{"key":"pone.0301396.ref011","doi-asserted-by":"crossref","DOI":"10.3390\/molecules25204723","article-title":"Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches.","volume":"25","author":"J V\u00e1zquez","year":"2020","journal-title":"Molecules"},{"key":"pone.0301396.ref012","doi-asserted-by":"crossref","DOI":"10.3390\/ijms20184331","article-title":"Molecular Docking: Shifting Paradigms in Drug Discovery.","volume":"20","author":"L Pinzi","year":"2019","journal-title":"Int J Mol Sci."},{"key":"pone.0301396.ref013","doi-asserted-by":"crossref","first-page":"935","DOI":"10.1038\/nrd1549","article-title":"Docking and scoring in virtual screening for drug discovery: methods and applications","volume":"3","author":"DB Kitchen","year":"2004","journal-title":"Nature Reviews Drug Discovery"},{"key":"pone.0301396.ref014","doi-asserted-by":"crossref","first-page":"646","DOI":"10.3390\/ph15050646","article-title":"Drug Design by Pharmacophore and Virtual Screening Approach.","volume":"15","author":"D Giordano","year":"2022","journal-title":"Pharmaceuticals"},{"key":"pone.0301396.ref015","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1351\/pac199870051129","article-title":"Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998).","volume":"70","author":"CG Wermuth","year":"1998","journal-title":"Pure and Applied Chemistry"},{"key":"pone.0301396.ref016","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-1-62703-342-8_1","article-title":"Virtual screening in drug design","volume":"993","author":"M. Lill","year":"2013","journal-title":"Methods Mol Biol"},{"key":"pone.0301396.ref017","doi-asserted-by":"crossref","first-page":"844293","DOI":"10.3389\/fphar.2022.844293","article-title":"From Data to Knowledge: Systematic Review of Tools for Automatic Analysis of Molecular Dynamics Output.","volume":"13","author":"H Baltrukevich","year":"2022","journal-title":"Front Pharmacol."},{"key":"pone.0301396.ref018","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities.","volume":"10","author":"S Genheden","year":"2015","journal-title":"Expert Opin Drug Discov"},{"key":"pone.0301396.ref019","doi-asserted-by":"crossref","first-page":"71","DOI":"10.3390\/pr9010071","article-title":"Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development.","volume":"9","author":"OMH Salo-Ahen","year":"2021","journal-title":"Processes"},{"key":"pone.0301396.ref020","doi-asserted-by":"crossref","DOI":"10.3389\/fchem.2020.00612","article-title":"Editorial: In silico Methods for Drug Design and Discovery.","volume":"8","author":"S Brogi","year":"2020","journal-title":"Frontiers in Chemistry."},{"key":"pone.0301396.ref021","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1021\/acs.jcim.6b00426","article-title":"Creating the New from the Old: Combinatorial Libraries Generation with Machine-Learning-Based Compound Structure Optimization.","volume":"57","author":"S Podlewska","year":"2017","journal-title":"Journal of chemical information and modeling"},{"key":"pone.0301396.ref022","doi-asserted-by":"crossref","DOI":"10.3390\/ijms23031620","article-title":"Virtual Combinatorial Chemistry and Pharmacological Screening: A Short Guide to Drug Design.","volume":"23","author":"B Suay-Garc\u00eda","year":"2022","journal-title":"Int J Mol Sci"},{"key":"pone.0301396.ref023","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1111\/cbdd.14062","article-title":"Synergy between machine learning and natural products cheminformatics: Application to the lead discovery of anthraquinone derivatives","volume":"100","author":"S Moshawih","year":"2022","journal-title":"Chemical Biology & Drug Design."},{"key":"pone.0301396.ref024","doi-asserted-by":"crossref","first-page":"108307","DOI":"10.1016\/j.jmgm.2022.108307","article-title":"Comparative analysis of an anthraquinone and chalcone derivatives-based virtual combinatorial library. A cheminformatics \u201cproof-of-concept\u201d study","volume":"117","author":"S Moshawih","year":"2022","journal-title":"Journal of Molecular Graphics and Modelling"},{"key":"pone.0301396.ref025","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1016\/j.drudis.2015.01.009","article-title":"An analysis of FDA-approved drugs: natural products and their derivatives.","volume":"21","author":"E Patridge","year":"2016","journal-title":"Drug Discov Today"},{"key":"pone.0301396.ref026","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.3390\/cells11081326","article-title":"Role of Plant-Derived Active Constituents in Cancer Treatment and Their Mechanisms of Action.","volume":"11","author":"AW Khan","year":"2022","journal-title":"Cells"},{"key":"pone.0301396.ref027","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27238367","article-title":"Natural Products as Anticancer Agents: Current Status and Future Perspectives.","volume":"27","author":"A Naeem","year":"2022","journal-title":"Molecules"},{"key":"pone.0301396.ref028","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/0163-7258(93)90006-Y","article-title":"Anthracycline and anthraquinone anticancer agents: current status and recent developments","volume":"60","author":"JW Lown","year":"1993","journal-title":"Pharmacol Ther"},{"key":"pone.0301396.ref029","doi-asserted-by":"crossref","first-page":"1053","DOI":"10.1517\/13543776.2015.1050793","article-title":"A fruitful decade from 2005 to 2014 for anthraquinone patents.","volume":"25","author":"H Hussain","year":"2015","journal-title":"Expert Opin Ther Pat"},{"key":"pone.0301396.ref030","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1002\/med.21391","article-title":"Anthraquinones As Pharmacological Tools and Drugs.","volume":"36","author":"EM Malik","year":"2016","journal-title":"Med Res Rev."},{"key":"pone.0301396.ref031","doi-asserted-by":"crossref","first-page":"627","DOI":"10.4155\/fmc-2019-0322","article-title":"Novel anthraquinone compounds as anticancer agents and their potential mechanism","volume":"12","author":"W Tian","year":"2020","journal-title":"Future Medicinal Chemistry"},{"key":"pone.0301396.ref032","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.4155\/fmc-2019-0198","article-title":"Anthraquinone: a promising scaffold for the discovery and development of therapeutic agents in cancer therapy","volume":"12","author":"S Siddamurthi","year":"2020","journal-title":"Future Medicinal Chemistry"},{"key":"pone.0301396.ref033","doi-asserted-by":"crossref","first-page":"159","DOI":"10.2174\/1574892813666171206123114","article-title":"Advances in the Discovery of Anthraquinone-Based Anticancer Agents.","volume":"13","author":"AS Tikhomirov","year":"2018","journal-title":"Recent Pat Anticancer Drug Discov."},{"key":"pone.0301396.ref034","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/j.ejphar.2009.10.035","article-title":"Anti-tumor activity of emodin against human chronic myelocytic leukemia K562 cell lines in vitro and in vivo","volume":"627","author":"W Chun-Guang","year":"2010","journal-title":"European journal of pharmacology"},{"key":"pone.0301396.ref035","doi-asserted-by":"crossref","first-page":"172525","DOI":"10.1016\/j.ejphar.2019.172525","article-title":"Emodin suppresses growth and invasion of colorectal cancer cells by inhibiting VEGFR2","volume":"859","author":"G Dai","year":"2019","journal-title":"European journal of pharmacology"},{"key":"pone.0301396.ref036","doi-asserted-by":"crossref","first-page":"8365","DOI":"10.7150\/thno.45395","article-title":"Emodin reduces breast cancer lung metastasis by suppressing macrophage-induced breast cancer cell epithelial-mesenchymal transition and cancer stem cell formation","volume":"10","author":"Q Liu","year":"2020","journal-title":"Theranostics"},{"key":"pone.0301396.ref037","first-page":"1","article-title":"Aloe-emodin induces apoptosis in human oral squamous cell carcinoma SCC15 cells.","volume":"18","author":"Q Li","year":"2018","journal-title":"BMC complementary and alternative medicine."},{"key":"pone.0301396.ref038","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1016\/S0014-2999(01)01467-4","article-title":"Effects and mechanisms of aloe-emodin on cell death in human lung squamous cell carcinoma","volume":"431","author":"H-Z Lee","year":"2001","journal-title":"European journal of pharmacology"},{"key":"pone.0301396.ref039","first-page":"2800","article-title":"Aloe-emodin is a new type of anticancer agent with selective activity against neuroectodermal tumors","volume":"60","author":"T Pecere","year":"2000","journal-title":"Cancer research"},{"key":"pone.0301396.ref040","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1002\/mnfr.200900265","article-title":"Chrysophanol induces necrosis through the production of ROS and alteration of ATP levels in J5 human liver cancer cells","volume":"54","author":"CC Lu","year":"2010","journal-title":"Molecular nutrition & food research"},{"key":"pone.0301396.ref041","doi-asserted-by":"crossref","first-page":"35806","DOI":"10.1039\/D1RA05686G","article-title":"Journey of anthraquinones as anticancer agents\u2014a systematic review of recent literature.","volume":"11","author":"MS Malik","year":"2021","journal-title":"RSC Adv."},{"key":"pone.0301396.ref042","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1007\/s002800050598","article-title":"DNA topoisomerase II-dependent cytotoxicity of alkylaminoanthraquinones and their N-oxides","volume":"39","author":"PJ Smith","year":"1997","journal-title":"Cancer Chemother Pharmacol"},{"key":"pone.0301396.ref043","doi-asserted-by":"crossref","first-page":"8139","DOI":"10.3390\/molecules28248139","article-title":"A Review on Bioactive Anthraquinone and Derivatives as the Regulators for ROS.","volume":"28","author":"L Zhao","year":"2023","journal-title":"Molecules."},{"key":"pone.0301396.ref044","doi-asserted-by":"crossref","first-page":"101332","DOI":"10.1016\/j.imu.2023.101332","article-title":"Computer-aided drug design in anti-cancer drug discovery: What have we learnt and what is the way forward?","volume":"41","author":"O Iwaloye","year":"2023","journal-title":"Informatics in Medicine Unlocked"},{"key":"pone.0301396.ref045","doi-asserted-by":"crossref","first-page":"n71","DOI":"10.1136\/bmj.n71","article-title":"The PRISMA 2020 statement: an updated guideline for reporting systematic reviews","volume":"372","author":"MJ Page","year":"2021","journal-title":"BMJ"},{"key":"pone.0301396.ref046","doi-asserted-by":"crossref","first-page":"n160","DOI":"10.1136\/bmj.n160","article-title":"PRISMA 2020 explanation and elaboration: updated guidance and exemplars for reporting systematic reviews","volume":"372","author":"MJ Page","year":"2021","journal-title":"BMJ"},{"key":"pone.0301396.ref047","doi-asserted-by":"crossref","first-page":"e0290948","DOI":"10.1371\/journal.pone.0290948","article-title":"Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A protocol for systematic review.","volume":"18","author":"HM Chua","year":"2023","journal-title":"PLoS One."},{"key":"pone.0301396.ref048","doi-asserted-by":"crossref","first-page":"240","DOI":"10.3163\/1536-5050.104.3.014","article-title":"De-duplication of database search results for systematic reviews in EndNote.","volume":"104","author":"WM Bramer","year":"2016","journal-title":"Journal of the Medical Library Association: JMLA."},{"key":"pone.0301396.ref049","doi-asserted-by":"crossref","first-page":"6023","DOI":"10.3390\/ijms23116023","article-title":"Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling","volume":"23","author":"A Taldaev","year":"2022","journal-title":"International Journal of Molecular Sciences"},{"key":"pone.0301396.ref050","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1002\/prot.20149","article-title":"Comparative evaluation of eight docking tools for docking and virtual screening accuracy","volume":"57","author":"E Kellenberger","year":"2004","journal-title":"Proteins: Structure, Function, and Bioinformatics."},{"key":"pone.0301396.ref051","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1021\/ci9000053","article-title":"Comparative assessment of scoring functions on a diverse test set.","volume":"49","author":"T Cheng","year":"2009","journal-title":"J Chem Inf Model"},{"key":"pone.0301396.ref052","doi-asserted-by":"crossref","first-page":"12964","DOI":"10.1039\/C6CP01555G","article-title":"Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power","volume":"18","author":"Z Wang","year":"2016","journal-title":"Phys Chem Chem Phys"},{"key":"pone.0301396.ref053","doi-asserted-by":"crossref","first-page":"1179","DOI":"10.2174\/1389557520666200526183353","article-title":"Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs.","volume":"20","author":"KK Reddy","year":"2020","journal-title":"Mini Rev Med Chem."},{"key":"pone.0301396.ref054","doi-asserted-by":"crossref","first-page":"2694","DOI":"10.3762\/bjoc.12.267","article-title":"Computational methods in drug discovery","volume":"12","author":"SP Leelananda","year":"2016","journal-title":"Beilstein Journal of Organic Chemistry"},{"key":"pone.0301396.ref055","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1615\/JEnvironPatholToxicolOncol.2016012256","article-title":"Inhibition of the p53 Y220C Mutant by 1-Hydroxy-2- Methylanthraquinone Derivatives: A Novel Strategy for Cancer Therapy","volume":"35","author":"V Ahire","year":"2016","journal-title":"J Environ Pathol Toxicol Oncol"},{"key":"pone.0301396.ref056","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1016\/j.compbiolchem.2016.12.005","article-title":"In silico study of porphyrin-anthraquinone hybrids as CDK2 inhibitor","volume":"67","author":"M Arba","year":"2017","journal-title":"Comput Biol Chem"},{"key":"pone.0301396.ref057","doi-asserted-by":"crossref","first-page":"1352","DOI":"10.31788\/RJC.2022.1526769","article-title":"MOLECULAR DOCKING AND MOLECULAR DYNAMIC STUDIES: SCREENING PHYTOCHEMICALS OF Acalypha indica AGAINST BRAF KINASE RECEPTORS FOR POTENTIAL USE IN MELANOCYTIC TUMOURS","volume":"15","author":"A Asnawi","year":"2022","journal-title":"Rasayan Journal of Chemistry"},{"key":"pone.0301396.ref058","doi-asserted-by":"crossref","first-page":"1365","DOI":"10.1016\/j.bmcl.2011.12.067","article-title":"Discovery of novel selective inhibitors for EGFR-T790M\/L858R","volume":"22","author":"F Bai","year":"2012","journal-title":"Bioorganic and Medicinal Chemistry Letters"},{"key":"pone.0301396.ref059","doi-asserted-by":"crossref","first-page":"106616","DOI":"10.1016\/j.bioorg.2023.106616","article-title":"Inhibitors of UHRF1 base flipping activity showing cytotoxicity against cancer cells","volume":"137","author":"S Ciaco","year":"2023","journal-title":"Bioorg Chem"},{"key":"pone.0301396.ref060","doi-asserted-by":"crossref","first-page":"4041","DOI":"10.3390\/molecules15064041","article-title":"Receptor-based virtual screening of EGFR kinase inhibitors from the NCI diversity database.","volume":"15","author":"K Choowongkomon","year":"2010","journal-title":"Molecules"},{"key":"pone.0301396.ref061","doi-asserted-by":"crossref","first-page":"5672","DOI":"10.1016\/j.bmcl.2008.08.072","article-title":"Identification of novel protein kinase CK1 delta (CK1delta) inhibitors through structure-based virtual screening.","volume":"18","author":"G Cozza","year":"2008","journal-title":"Bioorg Med Chem Lett"},{"key":"pone.0301396.ref062","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1042\/BJ20090069","article-title":"Quinalizarin as a potent, selective and cell-permeable inhibitor of protein kinase CK2","volume":"421","author":"G Cozza","year":"2009","journal-title":"Biochemical Journal"},{"key":"pone.0301396.ref063","doi-asserted-by":"crossref","DOI":"10.1155\/2015\/734127","article-title":"The Selectivity of CK2 Inhibitor Quinalizarin: A Reevaluation.","volume":"2015","author":"G Cozza","year":"2015","journal-title":"BioMed Research International."},{"key":"pone.0301396.ref064","doi-asserted-by":"crossref","first-page":"110443","DOI":"10.1016\/j.cbi.2023.110443","article-title":"Structure-based virtual screening of chemical libraries as potential MELK inhibitors and their therapeutic evaluation against breast cancer","volume":"376","author":"A Das","year":"2023","journal-title":"Chem Biol Interact"},{"key":"pone.0301396.ref065","first-page":"129","article-title":"Determination of phytoestrogenic potential of anthranoids by molecular docking studies.","volume":"43","author":"LO DemiRezer","year":"2018","journal-title":"Fabad Journal of Pharmaceutical Sciences"},{"key":"pone.0301396.ref066","doi-asserted-by":"crossref","first-page":"4374","DOI":"10.1021\/acs.jcim.9b00479","article-title":"Discovery of Novel Inhibitors Targeting Human O-GlcNAcase: Docking-Based Virtual Screening, Biological Evaluation, Structural Modification, and Molecular Dynamics Simulation.","volume":"59","author":"L Dong","year":"2019","journal-title":"J Chem Inf Model."},{"key":"pone.0301396.ref067","doi-asserted-by":"crossref","first-page":"16247","DOI":"10.1038\/s41598-022-20362-w","article-title":"Identification of a prognosis-related ceRNA network in cholangiocarcinoma and potentially therapeutic molecules using a bioinformatic approach and molecular docking.","volume":"12","author":"X Gao","year":"2022","journal-title":"Sci Rep."},{"key":"pone.0301396.ref068","doi-asserted-by":"crossref","first-page":"948","DOI":"10.1038\/s41419-020-03153-x","article-title":"Combined treatment of mitoxantrone sensitizes breast cancer cells to rapalogs through blocking eEF-2K-mediated activation of Akt and autophagy.","volume":"11","author":"Y Guan","year":"2020","journal-title":"Cell Death Dis."},{"key":"pone.0301396.ref069","doi-asserted-by":"crossref","first-page":"546","DOI":"10.2174\/1871520611313040003","article-title":"Mitoxantrone targets the ATP-binding site of FAK, binds the FAK kinase domain and decreases FAK, Pyk-2, c-Src, and IGF-1R in vitro kinase activities","volume":"13","author":"VM Golubovskaya","year":"2013","journal-title":"Anti-Cancer Agents in Medicinal Chemistry"},{"key":"pone.0301396.ref070","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1016\/j.bcp.2012.11.024","article-title":"Identification and characterization of inhibitors of cytoplasmic 5\u2019-nucleotidase cN-II issued from virtual screening","volume":"85","author":"LP Jordheim","year":"2013","journal-title":"Biochem Pharmacol"},{"key":"pone.0301396.ref071","doi-asserted-by":"crossref","first-page":"273","DOI":"10.2174\/1573406416666191219143232","article-title":"Molecular Docking Studies Reveal Rhein from rhubarb (Rheum rhabarbarum) as a Putative Inhibitor of ATP-binding Cassette Super-family G member 2.","volume":"17","author":"MS Khan","year":"2021","journal-title":"Med Chem."},{"key":"pone.0301396.ref072","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1007\/s12539-013-0146-0","article-title":"Interaction of marine Streptomyces compounds with selected cancer drug target proteins by in silico molecular docking studies","volume":"5","author":"AR Lankapalli","year":"2013","journal-title":"Interdiscip Sci"},{"key":"pone.0301396.ref073","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1007\/s00204-021-03194-x","article-title":"Identification and characterization of potent, selective, and efficacious inhibitors of human arylamine N-acetyltransferase 1","volume":"96","author":"CS Leggett","year":"2022","journal-title":"Arch Toxicol"},{"key":"pone.0301396.ref074","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1038\/s41419-019-1768-x","article-title":"Combined treatment with emodin and a telomerase inhibitor induces significant telomere damage\/dysfunction and cell death","volume":"10","author":"R Liu","year":"2019","journal-title":"Cell Death Dis"},{"key":"pone.0301396.ref075","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/j.comtox.2016.12.001","article-title":"Evaluation of drug candidature of some anthraquinones from Morinda citrifolia L. as inhibitor of human dihydrofolate reductase enzyme: Molecular docking and in silico studies","volume":"1","author":"B Mhatre","year":"2017","journal-title":"Computational Toxicology"},{"key":"pone.0301396.ref076","doi-asserted-by":"crossref","first-page":"4867","DOI":"10.1007\/s12010-022-04006-3","article-title":"In Silico Analysis of the Apoptotic and HPV Inhibitory Roles of Some Selected Phytochemicals Detected from the Rhizomes of Greater Cardamom","volume":"194","author":"A Nag","year":"2022","journal-title":"Applied Biochemistry and Biotechnology"},{"key":"pone.0301396.ref077","doi-asserted-by":"crossref","first-page":"3353","DOI":"10.1002\/jcb.27605","article-title":"In silico identification and in vitro validation of nogalamycin N-oxide (NSC116555) as a potent anticancer compound against non\u2013small-cell lung cancer cells.","volume":"120","author":"P Obounchoey","year":"2019","journal-title":"Journal of Cellular Biochemistry"},{"key":"pone.0301396.ref078","doi-asserted-by":"crossref","first-page":"105493","DOI":"10.1016\/j.ejps.2020.105493","article-title":"Mitoxantrone, pixantrone and mitoxantrone (2-hydroxyethyl)piperazine are toll-like receptor 4 antagonists, inhibit NF-\u03baB activation, and decrease TNF-alpha secretion in primary microglia.","volume":"154","author":"M Rinne","year":"2020","journal-title":"Eur J Pharm Sci"},{"key":"pone.0301396.ref079","doi-asserted-by":"crossref","first-page":"5489","DOI":"10.1021\/acs.jpcb.0c10991","article-title":"Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies","volume":"125","author":"S Roy","year":"2021","journal-title":"Journal of Physical Chemistry B"},{"key":"pone.0301396.ref080","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1016\/j.biochi.2020.12.024","article-title":"Heteroarene-fused anthraquinone derivatives as potential modulators for human aurora kinase B","volume":"182","author":"M Singh","year":"2021","journal-title":"Biochimie"},{"key":"pone.0301396.ref081","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1016\/j.ejmech.2018.12.056","article-title":"A novel class of anthraquinone-based HDAC6 inhibitors","volume":"164","author":"Y Song","year":"2019","journal-title":"Eur J Med Chem"},{"key":"pone.0301396.ref082","first-page":"37","article-title":"In silico study of some natural anthraquinones on matrix metalloproteinase inhibition","volume":"8","author":"A Taherkhani","year":"2021","journal-title":"Research Journal of Pharmacognosy"},{"key":"pone.0301396.ref083","first-page":"12","article-title":"3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors.","author":"YW Wang","year":"2021","journal-title":"Frontiers in Pharmacology"},{"key":"pone.0301396.ref084","doi-asserted-by":"crossref","first-page":"1021","DOI":"10.1016\/j.ejmech.2017.11.101","article-title":"Structure-based identification of a NEDD8-activating enzyme inhibitor via drug repurposing","volume":"143","author":"KJ Wu","year":"2018","journal-title":"Eur J Med Chem"},{"key":"pone.0301396.ref085","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1111\/cbdd.13938","article-title":"Natural anthraquinone compound emodin as a novel inhibitor of aurora A kinase: A pilot study","volume":"99","author":"FL Wu","year":"2022","journal-title":"Chem Biol Drug Des"},{"key":"pone.0301396.ref086","doi-asserted-by":"crossref","first-page":"13363","DOI":"10.1002\/chem.201902605","article-title":"A Molecular Tool Targeting the Base-Flipping Activity of Human UHRF1","volume":"25","author":"L Zaayter","year":"2019","journal-title":"Chemistry\u2013A European Journal"},{"key":"pone.0301396.ref087","first-page":"273","article-title":"Molecular docking studies reveal rhein from rhubarb (Rheum rhabarba-rum) as a putative inhibitor of atp-binding cassette super family g member 2.","volume":"17","author":"MS Khan","year":"2021","journal-title":"Medicinal Chemistry"},{"key":"pone.0301396.ref088","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1038\/nrd.2018.168","article-title":"Drug repurposing: progress, challenges and recommendations.","volume":"18","author":"S Pushpakom","year":"2019","journal-title":"Nat Rev Drug Discov."},{"key":"pone.0301396.ref089","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1016\/j.ejmech.2018.12.056","article-title":"A novel class of anthraquinone-based HDAC6 inhibitors","volume":"164","author":"Y Song","year":"2019","journal-title":"European Journal of Medicinal Chemistry"},{"key":"pone.0301396.ref090","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2023.2256870","article-title":"Identification and optimization of TDP1 inhibitors from anthraquinone and chalcone derivatives: consensus scoring virtual screening and molecular simulations","author":"S Moshawih","year":"2023","journal-title":"J Biomol Struct Dyn"},{"key":"pone.0301396.ref091","doi-asserted-by":"crossref","DOI":"10.3389\/fchem.2018.00315","article-title":"Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery.","volume":"6","author":"A Kumar","year":"2018","journal-title":"Frontiers in Chemistry"},{"key":"pone.0301396.ref092","doi-asserted-by":"crossref","first-page":"2372","DOI":"10.1021\/ci200060s","article-title":"SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening.","volume":"51","author":"X Liu","year":"2011","journal-title":"J Chem Inf Model"},{"key":"pone.0301396.ref093","doi-asserted-by":"crossref","first-page":"2839","DOI":"10.2174\/09298673113209990001","article-title":"Virtual screening strategies in drug discovery: a critical review","volume":"20","author":"A Lavecchia","year":"2013","journal-title":"Curr Med Chem"},{"key":"pone.0301396.ref094","doi-asserted-by":"crossref","first-page":"104851","DOI":"10.1016\/j.compbiomed.2021.104851","article-title":"In silico methods and tools for drug discovery","volume":"137","author":"B Shaker","year":"2021","journal-title":"Computers in Biology and Medicine"},{"key":"pone.0301396.ref095","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1016\/j.ddtec.2004.10.009","article-title":"Scaffold hopping.","volume":"1","author":"HJ B\u00f6hm","year":"2004","journal-title":"Drug Discov Today Technol"},{"key":"pone.0301396.ref096","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1016\/j.drudis.2011.10.024","article-title":"Classification of scaffold-hopping approaches.","volume":"17","author":"H Sun","year":"2012","journal-title":"Drug Discov Today"},{"key":"pone.0301396.ref097","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"CA Lipinski","year":"2001","journal-title":"Adv Drug Deliv Rev"},{"key":"pone.0301396.ref098","doi-asserted-by":"crossref","first-page":"D1197","DOI":"10.1093\/nar\/gkaa1063","article-title":"HERB: a high-throughput experiment- and reference-guided database of traditional Chinese medicine","volume":"49","author":"S Fang","year":"2020","journal-title":"Nucleic Acids Research"},{"key":"pone.0301396.ref099","doi-asserted-by":"crossref","first-page":"e15939","DOI":"10.1371\/journal.pone.0015939","article-title":"TCM Database@Taiwan: the world\u2019s largest traditional Chinese medicine database for drug screening in silico.","volume":"6","author":"CY Chen","year":"2011","journal-title":"PLoS One."},{"key":"pone.0301396.ref100","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1517\/17460441.2015.1041496","article-title":"Privileged scaffolds in lead generation.","volume":"10","author":"H Zhao","year":"2015","journal-title":"Expert Opinion on Drug Discovery"},{"key":"pone.0301396.ref101","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1016\/j.cell.2011.02.013","article-title":"Hallmarks of cancer: the next generation","volume":"144","author":"D Hanahan","year":"2011","journal-title":"Cell"},{"key":"pone.0301396.ref102","doi-asserted-by":"crossref","first-page":"16512","DOI":"10.1021\/ja053565+","article-title":"NMR and X-ray Crystallography, Complementary Tools in Structural Proteomics of Small Proteins","volume":"127","author":"AA Yee","year":"2005","journal-title":"Journal of the American Chemical Society"},{"key":"pone.0301396.ref103","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1080\/17477778.2018.1442155","article-title":"Strengthening the reporting of empirical simulation studies: Introducing the STRESS guidelines","volume":"13","author":"T Monks","year":"2019","journal-title":"Journal of Simulation"}],"container-title":["PLOS ONE"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0301396","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,5,22]],"date-time":"2024-05-22T13:30:50Z","timestamp":1716384650000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0301396"}},"subtitle":[],"editor":[{"given":"Daryono Hadi","family":"Tjahjono","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"editor"}]}],"short-title":[],"issued":{"date-parts":[[2024,5,22]]},"references-count":103,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2024,5,22]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0301396","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,5,22]]}}}