{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,10]],"date-time":"2026-06-10T14:44:30Z","timestamp":1781102670363,"version":"3.54.1"},"reference-count":71,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2023,10,1]],"date-time":"2023-10-01T00:00:00Z","timestamp":1696118400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,8,16]],"date-time":"2023-08-16T00:00:00Z","timestamp":1692144000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Saudi Pharmaceutical Journal"],"published-print":{"date-parts":[[2023,10]]},"DOI":"10.1016\/j.jsps.2023.101751","type":"journal-article","created":{"date-parts":[[2023,8,22]],"date-time":"2023-08-22T16:04:21Z","timestamp":1692720261000},"page":"101751","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":3,"title":["Cheminformatics and biomolecular dynamics studies towards the discovery of anti-staphylococcal nuclease domain-containing 1 (SND1) inhibitors to treat metastatic breast cancer"],"prefix":"10.1007","volume":"31","author":[{"given":"Nahlah","family":"Makki Almansour","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","reference":[{"key":"10.1016\/j.jsps.2023.101751_b0005","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1016\/j.jmgm.2017.07.024","article-title":"Binding mode analysis, dynamic simulation and binding free energy calculations of the MurF ligase from Acinetobacter baumannii","volume":"77","author":"Ahmad","year":"2017","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jsps.2023.101751_b0010","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.jmgm.2018.04.005","article-title":"Comparative subtractive proteomics based ranking for antibiotic targets against the dirtiest superbug: Acinetobacter baumannii","volume":"82","author":"Ahmad","year":"2018","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jsps.2023.101751_b0015","doi-asserted-by":"crossref","first-page":"1326","DOI":"10.1080\/07391102.2018.1459318","article-title":"Toward novel inhibitors against KdsB: a highly specific and selective broad-spectrum bacterial enzyme","volume":"37","author":"Ahmad","year":"2019","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jsps.2023.101751_b0020","doi-asserted-by":"crossref","unstructured":"Alamri, M.A., Mirza, M.U., Adeel, M.M., Ashfaq, U.A., Tahir ul Qamar, M., Shahid, F., Ahmad, S., Alatawi, E.A., Albalawi, G.M., Allemailem, K.S., 2022. Structural Elucidation of Rift Valley Fever Virus L Protein towards the Discovery of Its Potential Inhibitors. Pharmaceuticals 15, 659.","DOI":"10.3390\/ph15060659"},{"key":"10.1016\/j.jsps.2023.101751_b0025","doi-asserted-by":"crossref","unstructured":"Alamri, M.A., Tariq, M.H., Tahir ul Qamar, M., Alabbas, A.B., Alqahtani, S.M., Ahmad, S., 2023. Discovery of potential phytochemicals as inhibitors of TcdB, a major virulence factors of Clostridioides difficile. J. Biomol. Struct. Dyn. 1\u20139.","DOI":"10.1080\/07391102.2023.2167120"},{"key":"10.1016\/j.jsps.2023.101751_b0030","doi-asserted-by":"crossref","first-page":"e0286159","DOI":"10.1371\/journal.pone.0286159","article-title":"In-vitro high-throughput library screening\u2014Kinetics and molecular docking studies of potent inhibitors of $\u03b1$-glucosidase","volume":"18","author":"Ali","year":"2023","journal-title":"PLoS One"},{"key":"10.1016\/j.jsps.2023.101751_b0035","doi-asserted-by":"crossref","DOI":"10.1093\/nar\/gky318","article-title":"ProTox-II: A webserver for the prediction of toxicity of chemicals","volume":"46","author":"Banerjee","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.jsps.2023.101751_b0040","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jsps.2023.101751_b0045","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1016\/j.ijpharm.2018.01.044","article-title":"Computational prediction of drug solubility in water-based systems: qualitative and quantitative approaches used in the current drug discovery and development setting","volume":"540","author":"Bergstr\u00f6m","year":"2018","journal-title":"Int. J. Pharm."},{"key":"10.1016\/j.jsps.2023.101751_b0050","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The protein data bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.jsps.2023.101751_b0055","series-title":"Discovery studio visualizer","author":"Biovia","year":"2017"},{"key":"10.1016\/j.jsps.2023.101751_b0060","doi-asserted-by":"crossref","first-page":"19982","DOI":"10.1074\/jbc.M111.240077","article-title":"Identification of staphylococcal nuclease domain-containing 1 (SND1) as a Metadherin-interacting protein with metastasis-promoting functions","volume":"286","author":"Blanco","year":"2011","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0065","unstructured":"Case, D.A., Duke, R.E., Walker, R.C., Skrynnikov, N.R., Cheatham III, T.E., Mikhailovskii, O., Simmerling, C., Xue, Y., Roitberg, A., Izmailov, S.A., others, 2022. AMBER 22 Reference Manual."},{"key":"10.1016\/j.jsps.2023.101751_b0070","doi-asserted-by":"crossref","DOI":"10.20517\/2394-5079.2018.34","article-title":"The multifaceted oncogene SND1 in cancer: focus on hepatocellular carcinoma","volume":"4","author":"Chidambaranathan-Reghupaty","year":"2018","journal-title":"Hepatoma Res."},{"key":"10.1016\/j.jsps.2023.101751_b0075","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/srep42717","article-title":"SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jsps.2023.101751_b0080","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","article-title":"Small-molecule library screening by docking with PyRx","author":"Dallakyan","year":"2015","journal-title":"Chem. Biol. Springer"},{"key":"10.1016\/j.jsps.2023.101751_b0085","doi-asserted-by":"crossref","first-page":"3209","DOI":"10.21873\/anticanres.12586","article-title":"Dietary patterns and breast cancer risk: a systematic review","volume":"38","author":"Dandamudi","year":"2018","journal-title":"Anticancer Res"},{"key":"10.1016\/j.jsps.2023.101751_b0090","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1016\/j.mgene.2018.09.004","article-title":"Identification of potential antibiotic targets in the proteome of multi-drug resistant Proteus mirabilis","volume":"18","author":"Ehsan","year":"2018","journal-title":"Meta Gene"},{"key":"10.1016\/j.jsps.2023.101751_b0095","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1007\/s10528-016-9754-9","article-title":"A metabolic inhibitory cocktail for grave cancers: metformin, pioglitazone and lithium combination in treatment of pancreatic cancer and glioblastoma multiforme","volume":"54","author":"Elmaci","year":"2016","journal-title":"Biochem. Genet."},{"key":"10.1016\/j.jsps.2023.101751_b0100","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":"Genheden","year":"2015","journal-title":"Expert Opin. Drug Discov."},{"key":"10.1016\/j.jsps.2023.101751_b0105","doi-asserted-by":"crossref","first-page":"2079","DOI":"10.1021\/ci3001919","article-title":"The normal-mode entropy in the MM\/GBSA method: effect of system truncation, buffer region, and dielectric constant","volume":"52","author":"Genheden","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jsps.2023.101751_b0110","unstructured":"Gumbart, J.C., Luo, D., 2007. HBonds plugin, version 1.2. There is no Corresp. Rec. this Ref. Sch."},{"key":"10.1016\/j.jsps.2023.101751_b0115","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","article-title":"Merck molecular force field","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0120","doi-asserted-by":"crossref","unstructured":"Hou, T., Wang, J., Li, Y., Wang, W., 2011. Assessing the Performance of the MM_PBSA and MM_GBSA Methods. 1. The Accuracy.pdf 69\u201382.","DOI":"10.1021\/ci100275a"},{"key":"10.1016\/j.jsps.2023.101751_b0125","doi-asserted-by":"crossref","first-page":"5615","DOI":"10.1158\/1078-0432.CCR-09-0049","article-title":"The multifaceted role of MTDH\/AEG-1 in cancer progression","volume":"15","author":"Hu","year":"2009","journal-title":"Clin. Cancer Res."},{"key":"10.1016\/j.jsps.2023.101751_b0130","doi-asserted-by":"crossref","unstructured":"Hubbard, R.E., Kamran Haider, M., 2001. Hydrogen bonds in proteins: role and strength. e LS.","DOI":"10.1038\/npg.els.0003011"},{"key":"10.1016\/j.jsps.2023.101751_b0135","doi-asserted-by":"crossref","unstructured":"Humayun, F., Khan, A., Ahmad, S., Yuchen, W., Wei, G., Nizam-Uddin, N., Hussain, Z., Khan, W., Zaman, N., Rizwan, M., others, 2021. Abrogation of SARS-CoV-2 interaction with host (NRP1) Neuropilin-1 receptor through high-affinity marine natural compounds to curtail the infectivity: A structural-dynamics data. Comput. Biol. Med. 104714.","DOI":"10.1016\/j.compbiomed.2021.104714"},{"key":"10.1016\/j.jsps.2023.101751_b0140","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"10.1016\/j.jsps.2023.101751_b0145","doi-asserted-by":"crossref","first-page":"2090","DOI":"10.1063\/1.1332996","article-title":"Langevin stabilization of molecular dynamics","volume":"114","author":"Izaguirre","year":"2001","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jsps.2023.101751_b0150","doi-asserted-by":"crossref","first-page":"465","DOI":"10.3892\/ijo.2014.2766","article-title":"Role of the staphylococcal nuclease and tudor domain containing 1 in oncogenesis","volume":"46","author":"Jariwala","year":"2015","journal-title":"Int. J. Oncol."},{"key":"10.1016\/j.jsps.2023.101751_b0155","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1038\/nrc2618","article-title":"Microenvironmental regulation of metastasis","volume":"9","author":"Joyce","year":"2009","journal-title":"Nat. Rev. Cancer"},{"key":"10.1016\/j.jsps.2023.101751_b0160","unstructured":"Kaliappan, S., Bombay, I.I.T., 2018. UCSF Chimera-Overview."},{"key":"10.1016\/j.jsps.2023.101751_b0165","doi-asserted-by":"crossref","first-page":"646","DOI":"10.1038\/nsb0902-646","article-title":"Molecular dynamics simulations of biomolecules","volume":"9","author":"Karplus","year":"2002","journal-title":"Nat. Struct. Mol. Biol."},{"key":"10.1016\/j.jsps.2023.101751_b0170","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V","article-title":"A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations","volume":"22","author":"Kr\u00e4utler","year":"2001","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0175","doi-asserted-by":"crossref","unstructured":"Leong, S.P., Naxerova, K., Keller, L., Pantel, K., Witte, M., 2021. Molecular mechanisms of cancer metastasis via the lymphatic versus the blood vessels. Clin. \\& Exp. Metastasis 1\u201321.","DOI":"10.1007\/s10585-021-10120-z"},{"key":"10.1016\/j.jsps.2023.101751_b0180","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","article-title":"Lead- and drug-like compounds: The rule-of-five revolution","volume":"1","author":"Lipinski","year":"2004","journal-title":"Drug Discov. Today Technol."},{"key":"10.1016\/j.jsps.2023.101751_b0185","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1134\/S0026893308040195","article-title":"Radius of gyration as an indicator of protein structure compactness","volume":"42","author":"Lobanov","year":"2008","journal-title":"Mol. Biol."},{"key":"10.1016\/j.jsps.2023.101751_b0190","doi-asserted-by":"crossref","first-page":"9097","DOI":"10.1021\/acs.jmedchem.7b00487","article-title":"In silico absorption, distribution, metabolism, excretion, and pharmacokinetics (ADME-PK): Utility and best practices. An industry perspective from the international consortium for innovation through quality in pharmaceutical development: Miniperspective","volume":"60","author":"Lombardo","year":"2017","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0195","doi-asserted-by":"crossref","first-page":"1686","DOI":"10.1007\/s12272-015-0640-5","article-title":"Role of computer-aided drug design in modern drug discovery","volume":"38","author":"Macalino","year":"2015","journal-title":"Arch. Pharm. Res."},{"key":"10.1016\/j.jsps.2023.101751_b0200","doi-asserted-by":"crossref","unstructured":"Maia, E.H.B., Assis, L.C., de Oliveira, T.A., da Silva, A.M., Taranto, A.G., 2020. Structure-based virtual screening: From classical to artificial intelligence. Front. Chem. 8.","DOI":"10.3389\/fchem.2020.00343"},{"key":"10.1016\/j.jsps.2023.101751_b0205","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.jsps.2023.101751_b0210","unstructured":"Muneer, I., Ahmad, Sajjad, Naz, A., Abbasi, S.W., Alblihy, A., Aloliqi, A.A., Alkhayl, F.F., Alrumaihi, F., Ahmad, Sarfraz, El Bakri, Y., n.d. Discovery of Novel Inhibitors from Medicinal Plants for V-Domain Ig Suppressor of T-Cell Activation (VISTA). Front. Mol. Biosci. 951."},{"key":"10.1016\/j.jsps.2023.101751_b0215","doi-asserted-by":"crossref","first-page":"3008","DOI":"10.1109\/TCBB.2021.3103899","article-title":"Structure based in silico screening revealed a potent Acinetobacter baumannii Ftsz inhibitor from Asinex antibacterial library","volume":"19","author":"Navid","year":"2021","journal-title":"IEEE\/ACM Trans. Comput. Biol. Bioinforma."},{"key":"10.1016\/j.jsps.2023.101751_b0220","doi-asserted-by":"crossref","first-page":"6806","DOI":"10.3390\/ijms23126806","article-title":"Breast cancer metastasis: Mechanisms and therapeutic implications","volume":"23","author":"Park","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.jsps.2023.101751_b0225","doi-asserted-by":"crossref","first-page":"3668","DOI":"10.1063\/1.470043","article-title":"Accuracy and efficiency of the particle mesh Ewald method","volume":"103","author":"Petersen","year":"1995","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jsps.2023.101751_b0230","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0235","doi-asserted-by":"crossref","first-page":"e0286195","DOI":"10.1371\/journal.pone.0286195","article-title":"Design and synthesis of multi-functional small-molecule based inhibitors of amyloid-$\u03b2$ aggregation: Molecular modeling and in vitro evaluation","volume":"18","author":"Radwan","year":"2023","journal-title":"PLoS One"},{"key":"10.1016\/j.jsps.2023.101751_b0240","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.jsps.2023.101751_b0245","doi-asserted-by":"crossref","first-page":"869","DOI":"10.1021\/acs.jcim.0c01390","article-title":"Parameterization of monovalent ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models","volume":"61","author":"Sengupta","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jsps.2023.101751_b0250","doi-asserted-by":"crossref","unstructured":"Shaker, B., Ahmad, S., Lee, J., Jung, C., Na, D., 2021. In silico methods and tools for drug discovery. Comput. Biol. Med. 104851.","DOI":"10.1016\/j.compbiomed.2021.104851"},{"key":"10.1016\/j.jsps.2023.101751_b0255","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1038\/s43018-021-00280-y","article-title":"Pharmacological disruption of the MTDH\u2013SND1 complex enhances tumor antigen presentation and synergizes with anti-PD-1 therapy in metastatic breast cancer","volume":"3","author":"Shen","year":"2022","journal-title":"Nat. cancer"},{"key":"10.1016\/j.jsps.2023.101751_b0260","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1038\/s43018-021-00279-5","article-title":"Small-molecule inhibitors that disrupt the MTDH\u2013SND1 complex suppress breast cancer progression and metastasis","volume":"3","author":"Shen","year":"2022","journal-title":"Nat. Cancer"},{"key":"10.1016\/j.jsps.2023.101751_b0265","unstructured":"Shivanika, C., Kumar, D., Ragunathan, V., Tiwari, P., Sumitha, A., others, 2020. Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease. J. Biomol. Struct. Dyn. 1."},{"key":"10.1016\/j.jsps.2023.101751_b0270","doi-asserted-by":"crossref","first-page":"127","DOI":"10.2174\/156802610790232251","article-title":"Successful applications of computer aided drug discovery: moving drugs from concept to the clinic","volume":"10","author":"Talele","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0275","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":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.jsps.2023.101751_b0280","unstructured":"Turner, P.J., 2005. XMGRACE, Version 5.1. 19. Cent. Coast. Land-Margin Res. Oregon Grad. Inst. Sci. Technol. Beaverton, OR."},{"key":"10.1016\/j.jsps.2023.101751_b0285","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1038\/nrd1032","article-title":"ADMET in silico modelling: towards prediction paradise?","volume":"2","author":"Van De Waterbeemd","year":"2003","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.jsps.2023.101751_b0290","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1007\/s10822-007-9142-y","article-title":"Computer-aided drug design: the next 20 years","volume":"21","author":"Van Drie","year":"2007","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.jsps.2023.101751_b0295","doi-asserted-by":"crossref","first-page":"1983","DOI":"10.1021\/acs.jctc.8b01039","article-title":"Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE, and OPC3 for the solvation free energy of druglike organic molecules","volume":"15","author":"Vassetti","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.jsps.2023.101751_b0300","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","article-title":"Molecular properties that influence the oral bioavailability of drug candidates","volume":"45","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0305","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1080\/07391102.2020.1762743","article-title":"Stilbene-based natural compounds as promising drug candidates against COVID-19","author":"Wahedi","year":"2020","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jsps.2023.101751_b0310","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/B978-0-12-401676-7.00004-8","article-title":"Pleiotropic roles of AEG-1\/MTDH\/LYRIC in breast cancer","volume":"120","author":"Wan","year":"2013","journal-title":"Adv. Cancer Res."},{"key":"10.1016\/j.jsps.2023.101751_b0315","doi-asserted-by":"crossref","first-page":"5336","DOI":"10.1158\/0008-5472.CAN-14-1349","article-title":"Genetic ablation of metadherin inhibits autochthonous prostate cancer progression and metastasis","volume":"74","author":"Wan","year":"2014","journal-title":"Cancer Res."},{"key":"10.1016\/j.jsps.2023.101751_b0320","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1016\/j.ccr.2014.04.027","article-title":"MTDH-SND1 interaction is crucial for expansion and activity of tumor-initiating cells in diverse oncogene-and carcinogen-induced mammary tumors","volume":"26","author":"Wan","year":"2014","journal-title":"Cancer Cell"},{"key":"10.1016\/j.jsps.2023.101751_b0325","doi-asserted-by":"crossref","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","article-title":"End-point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design","volume":"119","author":"Wang","year":"2019","journal-title":"Chem. Rev."},{"key":"10.1016\/j.jsps.2023.101751_b0330","first-page":"U403","article-title":"Antechamber: an accessory software package for molecular mechanical calculations","volume":"222","author":"Wang","year":"2001","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jsps.2023.101751_b0335","doi-asserted-by":"crossref","first-page":"797","DOI":"10.4155\/fmc.11.44","article-title":"Growing PAINS in academic drug discovery","volume":"3","author":"Whitty","year":"2011","journal-title":"Future Med. Chem."},{"key":"10.1016\/j.jsps.2023.101751_b0340","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1039\/C3FD00125C","article-title":"Rapid decomposition and visualisation of protein-ligand binding free energies by residue and by water","volume":"169","author":"Woods","year":"2014","journal-title":"Faraday Discuss."},{"key":"10.1016\/j.jsps.2023.101751_b0345","doi-asserted-by":"crossref","unstructured":"Xu, Y., Guo, X., Yan, D., Dang, X., Guo, L., Jia, T., Wang, Q., 2023. Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein--Protein Interaction. J. Chem. Inf. Model.","DOI":"10.1021\/acs.jcim.3c00310"},{"key":"10.1016\/j.jsps.2023.101751_b0350","doi-asserted-by":"crossref","unstructured":"Zeichner, S.B., Terawaki, H., Gogineni, K., 2016. A review of systemic treatment in metastatic triple-negative breast cancer. Breast cancer basic Clin. Res. 10, BCBCR--S32783.","DOI":"10.4137\/BCBCR.S32783"},{"key":"10.1016\/j.jsps.2023.101751_b0355","doi-asserted-by":"crossref","first-page":"1631","DOI":"10.2174\/1568026616666161117112604","article-title":"A comprehensive docking and MM\/GBSA rescoring study of ligand recognition upon binding antithrombin","volume":"17","author":"Zhang","year":"2017","journal-title":"Curr. Top. Med. Chem."}],"container-title":["Saudi Pharmaceutical Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1319016423002463?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1319016423002463?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,1,6]],"date-time":"2025-01-06T17:28:41Z","timestamp":1736184521000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1319016423002463"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10]]},"references-count":71,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2023,10]]}},"alternative-id":["S1319016423002463"],"URL":"https:\/\/doi.org\/10.1016\/j.jsps.2023.101751","relation":{},"ISSN":["1319-0164"],"issn-type":[{"value":"1319-0164","type":"print"}],"subject":[],"published":{"date-parts":[[2023,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Cheminformatics and biomolecular dynamics studies towards the discovery of anti-staphylococcal nuclease domain-containing 1 (SND1) inhibitors to treat metastatic breast cancer","name":"articletitle","label":"Article Title"},{"value":"Saudi Pharmaceutical Journal","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jsps.2023.101751","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.","name":"copyright","label":"Copyright"}],"article-number":"101751"}}