{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,18]],"date-time":"2026-02-18T21:12:22Z","timestamp":1771449142601,"version":"3.50.1"},"reference-count":69,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004242","name":"Princess Noura Bint AbdulRahman University","doi-asserted-by":"publisher","award":["PNURSP2025R155"],"award-info":[{"award-number":["PNURSP2025R155"]}],"id":[{"id":"10.13039\/501100004242","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,4]]},"DOI":"10.1016\/j.compbiolchem.2025.108871","type":"journal-article","created":{"date-parts":[[2025,12,27]],"date-time":"2025-12-27T16:17:45Z","timestamp":1766852265000},"page":"108871","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Targeting key proteins of pleural mesothelioma using plumbagin-indole-3-propionic acid ester: Insights from network pharmacology, molecular dynamics simulation and machine learning-based analysis"],"prefix":"10.1016","volume":"121","author":[{"given":"Binjawhar Dalal","family":"Nasser","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chitra","family":"Loganathan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Revathi","family":"Ramalingam","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ancy","family":"Iruthayaraj","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2025.108871_bib1","unstructured":"Abadi M., Barham P., Chen J., Chen Z., Davis A., Dean J., Devin M., Ghemawat S., Irving G., Isard M. 2016. {TensorFlow}: a system for {Large-Scale} machine learningeditor^editors, p 265-283."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib2","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-025-93344-3","article-title":"Lipoic acid-plumbagin conjugate protects pancreatic beta cells against high glucose-induced toxicity","volume":"15","author":"Abdulhaniff","year":"2025","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib3","article-title":"In silico screening of potential Tumor necrosis factor alpha (TNF-\u03b1) inhibitors through molecular modeling, molecular docking, and pharmacokinetics evaluations","volume":"21","author":"Abechi","year":"2023","journal-title":"Sci. Afr."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib4","doi-asserted-by":"crossref","DOI":"10.1016\/j.arabjc.2023.105200","article-title":"Insights on in-silico approaches for identifying potential bioactive inhibitors for TNF-\u03b1 and IL-6 proteins associated with rheumatoid arthritis","volume":"16","author":"Aldossari","year":"2023","journal-title":"Arab. J. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib5","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiolchem.2025.108594","article-title":"A systems approach to pigmentation control by ascorbic acid esterified with coconut oil-derived medium-chain fatty acids: Investigated via network pharmacology, molecular dynamics, elastic network and Markov state models","author":"Alotaibi","year":"2025","journal-title":"Comput. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib6","doi-asserted-by":"crossref","DOI":"10.1002\/jmr.3103","article-title":"Microsecond Molecular Dynamics Simulation to Gain Insight Into the Binding of MRTX1133 and Trametinib With KRASG12D Mutant Protein for Drug Repurposing","author":"Ancy","year":"2024","journal-title":"J. Mol. Recognit."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib7","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1016\/S0006-3495(01)76033-X","article-title":"Anisotropy of fluctuation dynamics of proteins with an elastic network model","volume":"80","author":"Atilgan","year":"2001","journal-title":"Biophys. J."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib8","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1007\/s10555-006-9005-3","article-title":"TNF-alpha in promotion and progression of cancer","volume":"25","author":"Balkwill","year":"2006","journal-title":"Cancer Metastas.. Rev."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib9","doi-asserted-by":"crossref","DOI":"10.3389\/fimmu.2022.903679","article-title":"Tumor necrosis factor \u03b1: Taking a personalized road in cancer therapy","volume":"13","author":"Ben-Baruch","year":"2022","journal-title":"Front. Immunol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib10","unstructured":"Biradar S., Srushti S.C., Shreedevi S.J., Tejaswini R.H., Raja Naika H., Babu R.L. 2023. Virtual Screening and Molecular Dynamic Simulation Studies of Anti-TNF-\u03b1 Phytochemicals from Major Spices."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib11","doi-asserted-by":"crossref","DOI":"10.1016\/j.imu.2021.100833","article-title":"Consensus scoring-based virtual screening and molecular dynamics simulation of some TNF-alpha inhibitors","volume":"28","author":"Boyenle","year":"2022","journal-title":"Inform. Med. Unlocked"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib12","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1038\/ng.3520","article-title":"Comprehensive genomic analysis of malignant pleural mesothelioma identifies recurrent mutations, gene fusions and splicing alterations","volume":"48","author":"Bueno","year":"2016","journal-title":"Nat. Genet"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib13","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1038\/s41419-017-0068-6","article-title":"Plumbagin inhibits the proliferation and survival of esophageal cancer cells by blocking STAT3-PLK1-AKT signaling","volume":"9","author":"Cao","year":"2018","journal-title":"Cell Death Dis."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib14","doi-asserted-by":"crossref","first-page":"6183","DOI":"10.1021\/acs.jcim.3c01153","article-title":"AmberTools","volume":"63","author":"Case","year":"2023","journal-title":"J. Chem. Inf. Model"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib15","doi-asserted-by":"crossref","first-page":"21937","DOI":"10.1074\/jbc.274.31.21937","article-title":"Potent neuroprotective properties against the Alzheimer \u03b2-amyloid by an endogenous melatonin-related indole structure, indole-3-propionic acid","volume":"274","author":"Chyan","year":"1999","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib16","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1016\/j.str.2005.03.012","article-title":"The crystal structure of a c-Src complex in an active conformation suggests possible steps in c-Src activation","volume":"13","author":"Cowan-Jacob","year":"2005","journal-title":"Structure"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib17","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pcbi.1005659","article-title":"OpenMM 7: Rapid development of high performance algorithms for molecular dynamics","volume":"13","author":"Eastman","year":"2017","journal-title":"PLoS Comput. Biol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib18","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1146\/annurev-pathol-042420-092719","article-title":"Diffuse Pleural Mesothelioma: Advances in Molecular Pathogenesis, Diagnosis, and Treatment","volume":"19","author":"Febres-Aldana","year":"2024","journal-title":"Annu Rev. Pathol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib19","doi-asserted-by":"crossref","first-page":"2280","DOI":"10.1002\/pro.5560031213","article-title":"Structure-function analysis of human IL-6: identification of two distinct regions that are important for receptor binding","volume":"3","author":"Hammacher","year":"1994","journal-title":"Protein Sci."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib20","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1038\/s41586-020-2649-2","article-title":"Array programming with NumPy","volume":"585","author":"Harris","year":"2020","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib21","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1016\/j.jtho.2023.01.095","article-title":"Global Incidence, Risk Factors, and Temporal Trends of Mesothelioma: A Population-Based Study","volume":"18","author":"Huang","year":"2023","journal-title":"J. Thorac. Oncol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib22","doi-asserted-by":"crossref","first-page":"15934","DOI":"10.3390\/ijerph192315934","article-title":"Disease latency according to asbestos exposure characteristics among malignant mesothelioma and asbestos-related lung cancer cases in South Korea","volume":"19","author":"Huh","year":"2022","journal-title":"Int. J. Environ. Res. Public Health"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib23","doi-asserted-by":"crossref","first-page":"1866","DOI":"10.3390\/cancers12071866","article-title":"Targeting SRC family kinases in mesothelioma: Time to upgrade","volume":"12","author":"Indovina","year":"2020","journal-title":"Cancers"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib24","doi-asserted-by":"crossref","first-page":"1702","DOI":"10.1080\/07391102.2020.1831962","article-title":"Ligand-based pharmacophore modeling of TNF-alpha to design novel inhibitors using virtual screening and molecular dynamics","volume":"40","author":"Jade","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib25","doi-asserted-by":"crossref","first-page":"151","DOI":"10.3390\/nu15010151","article-title":"Extensive Summary of the Important Roles of Indole Propionic Acid, a Gut Microbial Metabolite in Host Health and Disease","volume":"15","author":"Jiang","year":"2022","journal-title":"Nutrients"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2021.105656","article-title":"Plumbagin suppresses non-small cell lung cancer progression through downregulating ARF1 and by elevating CD8+ T cells","volume":"169","author":"Jiang","year":"2021","journal-title":"Pharmacol. Res."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib27","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1038\/338225a0","article-title":"Structure of tumour necrosis factor","volume":"338","author":"Jones","year":"1989","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib28","doi-asserted-by":"crossref","first-page":"2919","DOI":"10.3390\/molecules30142919","article-title":"Structure-Based Design of Small-Molecule Inhibitors of Human Interleukin-6","volume":"30","author":"Joshi","year":"2025","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib29","first-page":"1319","article-title":"Analysis of the human interleukin-6\/human interleukin-6 receptor binding interface at the amino acid level: proposed mechanism of interaction","volume":"89","author":"Kalai","year":"1997","journal-title":"Blood J. Am. Soc. Hematol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib30","doi-asserted-by":"crossref","first-page":"D672","DOI":"10.1093\/nar\/gkae909","article-title":"KEGG: biological systems database as a model of the real world","volume":"53","author":"Kanehisa","year":"2025","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib31","doi-asserted-by":"crossref","DOI":"10.1016\/j.jksus.2023.103076","article-title":"Comprehensive in silico discovery of c-Src tyrosine kinase inhibitors in cancer treatment: A unified approach combining pharmacophore modeling, 3D QSAR, DFT, and molecular dynamics simulation","volume":"36","author":"Khamouli","year":"2024","journal-title":"J. King Saud. Univ. Sci."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib32","doi-asserted-by":"crossref","first-page":"5599","DOI":"10.3390\/cancers13225599","article-title":"Oncogenic KRAS: Signaling and Drug Resistance","volume":"13","author":"Kim","year":"2021","journal-title":"Cancers (Basel)"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib33","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/0014-5793(90)81059-W","article-title":"The three carboxy-terminal amino acids of human interleukin-6 are essential for its biological activity","volume":"273","author":"Kr\u00fcttgen","year":"1990","journal-title":"FEBS Lett."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib34","article-title":"Unveiling novel insights into human IL-6\u2212 IL-6R interaction sites through 3D computer-guided docking and systematic site mutagenesis","volume":"14","author":"Li","year":"2024","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib35","doi-asserted-by":"crossref","first-page":"e341","DOI":"10.1016\/S2542-5196(19)30109-3","article-title":"Implementation of national policies for a total asbestos ban: a global comparison","volume":"3","author":"Lin","year":"2019","journal-title":"Lancet Planet Health"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib36","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2025.2490058","article-title":"Amalgamation of experimental strategies, computational simulation, and computer-assisted-theoretical analysis to decipher the interaction of newly synthesized plumbagin-indole-3-propionic ester with cholinesterases","author":"Loganathan","year":"2025","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib37","doi-asserted-by":"crossref","DOI":"10.1007\/s13665-024-00357-w","article-title":"Recent Advances in Mesothelioma","author":"Lynch","year":"2024","journal-title":"Curr. Pulmonol. Rep.110"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib38","doi-asserted-by":"crossref","DOI":"10.15252\/emmm.202013631","article-title":"KRAS signaling in malignant pleural mesothelioma","volume":"14","author":"Marazioti","year":"2022","journal-title":"EMBO Mol. Med"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib39","doi-asserted-by":"crossref","first-page":"467","DOI":"10.1038\/35073094","article-title":"The hunting of the Src","volume":"2","author":"Martin","year":"2001","journal-title":"Nat. Rev. Mol. Cell Biol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib40","doi-asserted-by":"crossref","first-page":"2966","DOI":"10.1016\/j.bmc.2011.03.031","article-title":"Development of new indole-derived neuroprotective agents","volume":"19","author":"Mohareb","year":"2011","journal-title":"Bioorg. Med Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib41","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib42","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1080\/19338244.2013.863752","article-title":"Occupational asbestos exposure and lung cancer\u2014a systematic review of the literature","volume":"69","author":"Nielsen","year":"2014","journal-title":"Arch. Environ. Occup. Health"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib43","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1186\/s13059-019-1758-4","article-title":"Cytoscape Automation: empowering workflow-based network analysis","volume":"20","author":"Otasek","year":"2019","journal-title":"Genome Biol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib44","doi-asserted-by":"crossref","first-page":"189","DOI":"10.1016\/j.csbj.2019.12.004","article-title":"The current understanding of KRAS protein structure and dynamics","volume":"18","author":"Pantsar","year":"2020","journal-title":"Comput. Struct. Biotechnol. J."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.nbd.2021.105403","article-title":"Indoles as essential mediators in the gut-brain axis. Their role in Alzheimer's disease","volume":"156","author":"Pappolla","year":"2021","journal-title":"Neurobiol. Dis."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib46","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1186\/s13045-022-01375-4","article-title":"Drugging KRAS: current perspectives and state-of-art review","volume":"15","author":"Parikh","year":"2022","journal-title":"J. Hematol. Oncol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib47","first-page":"13","article-title":"Inhibition of TNF-alpha using plant-derived small molecules for treatment of inflammation-mediated diseaseseditor^editors","author":"Parves","year":"2020","journal-title":"MDPI"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib48","first-page":"2825","article-title":"Scikit-learn: Machine learning in Python","volume":"12","author":"Pedregosa","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib49","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib50","doi-asserted-by":"crossref","first-page":"170","DOI":"10.2174\/18715206113136660369","article-title":"Cytotoxicity and apoptosis induced by a plumbagin derivative in estrogen positive MCF-7 breast cancer cells","volume":"14","author":"Sagar","year":"2014","journal-title":"Anticancer Agents Med Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib51","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-020-74251-1","article-title":"A network pharmacology-based approach to explore potential targets of Caesalpinia pulcherima: an updated prototype in drug discovery","volume":"10","author":"Sakle","year":"2020","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib52","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1038\/s41392-023-01469-6","article-title":"Adverse effects of tyrosine kinase inhibitors in cancer therapy: pathophysiology, mechanisms and clinical management","volume":"8","author":"Shyam Sunder","year":"2023","journal-title":"Signal Transduct. Target. Ther."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib53","doi-asserted-by":"crossref","first-page":"50","DOI":"10.5588\/pha.23.0013","article-title":"Analysis of the Indian Government\u2019s position on the use of asbestos and its health effects","volume":"13","author":"Singh","year":"2023","journal-title":"Public Health Action"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib54","doi-asserted-by":"crossref","first-page":"181","DOI":"10.2174\/1568026023394443","article-title":"Chemical and physical properties and potential mechanisms: melatonin as a broad spectrum antioxidant and free radical scavenger","volume":"2","author":"Tan","year":"2002","journal-title":"Curr. Top. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib55","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1021\/acs.jctc.9b00591","article-title":"ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution","volume":"16","author":"Tian","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib56","doi-asserted-by":"crossref","first-page":"1905","DOI":"10.1103\/PhysRevLett.77.1905","article-title":"Large amplitude elastic motions in proteins from a single-parameter, atomic analysis","volume":"77","author":"Tirion","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib57","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1007\/s11030-022-10558-7","article-title":"Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation","volume":"27","author":"Tran","year":"2023","journal-title":"Mol. Divers."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib58","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1016\/j.fct.2019.01.018","article-title":"Emerging role of plumbagin: Cytotoxic potential and pharmaceutical relevance towards cancer therapy","volume":"125","author":"Tripathi","year":"2019","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib59","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-019-48029-z","article-title":"Oncogenic G12D mutation alters local conformations and dynamics of K-Ras","volume":"9","author":"Vatansever","year":"2019","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.prmcm.2023.100351","article-title":"Unravelling the potent anti-oxidant and anti-inflammatory actions of plumbagin: A review of preclinical discoveries","volume":"10","author":"Verma","year":"2024","journal-title":"Pharmacol. Res. Mod. Chin. Med."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib61","doi-asserted-by":"crossref","first-page":"5827","DOI":"10.1007\/s12010-022-04079-0","article-title":"Synthesis and Characterization of Plumbagin S-Allyl Cysteine Ester: Determination of Anticancer Activity In Silico and In Vitro","volume":"194","author":"Vijayan","year":"2022","journal-title":"Appl. Biochem Biotechnol."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib62","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1038\/sj.bjc.6605530","article-title":"TNF-\u03b1\/NF-\u03baB\/Snail pathway in cancer cell migration and invasion","volume":"102","author":"Wu","year":"2010","journal-title":"Br. J. Cancer"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib63","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1038\/385595a0","article-title":"Three-dimensional structure of the tyrosine kinase c-Src","volume":"385","author":"Xu","year":"1997","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib64","doi-asserted-by":"crossref","first-page":"3776","DOI":"10.1073\/pnas.0808261106","article-title":"Mapping the conformational transition in Src activation by cumulating the information from multiple molecular dynamics trajectories","volume":"106","author":"Yang","year":"2009","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib65","doi-asserted-by":"crossref","first-page":"5673","DOI":"10.1038\/s41598-018-23964-5","article-title":"Network approach of the conformational change of c-Src, a tyrosine kinase, by molecular dynamics simulation","volume":"8","author":"Yoon","year":"2018","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2025.108871_bib66","doi-asserted-by":"crossref","DOI":"10.1002\/mco2.70327","article-title":"Pleural Mesothelioma: Pathogenesis, Diagnosis, Treatment, Prognosis, and Survival","volume":"6","author":"Zhang","year":"2025","journal-title":"MedComm"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib67","doi-asserted-by":"crossref","first-page":"4094","DOI":"10.3390\/molecules25184094","article-title":"Identification of Novel Src Inhibitors: Pharmacophore-Based Virtual Screening, Molecular Docking and Molecular Dynamics Simulations","volume":"25","author":"Zhang","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib68","article-title":"Safety of TNF-alpha inhibitors: A real-world study based on the US FDA Adverse Event Reporting System Database","volume":"103","author":"Zheng","year":"2024","journal-title":"Med. (Baltim. )"},{"key":"10.1016\/j.compbiolchem.2025.108871_bib69","doi-asserted-by":"crossref","first-page":"10477","DOI":"10.3390\/ijms251910477","article-title":"Structural Basis for Long Residence Time c-Src Antagonist: Insights from Molecular Dynamics Simulations","volume":"25","author":"Zhong","year":"2024","journal-title":"Int J. Mol. Sci."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927125005353?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927125005353?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,2,18]],"date-time":"2026-02-18T20:30:45Z","timestamp":1771446645000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927125005353"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4]]},"references-count":69,"alternative-id":["S1476927125005353"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2025.108871","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,4]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Targeting key proteins of pleural mesothelioma using plumbagin-indole-3-propionic acid ester: Insights from network pharmacology, molecular dynamics simulation and machine learning-based analysis","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2025.108871","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108871"}}