{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T08:46:46Z","timestamp":1782722806184,"version":"3.54.5"},"reference-count":58,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T00:00:00Z","timestamp":1782691200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T00:00:00Z","timestamp":1782691200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"name":"Amrita Vishwa Vidyapeetham, Coimbatore"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-026-47293-0","type":"journal-article","created":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T08:16:04Z","timestamp":1782720964000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["ReLink-PyB: an adapted REINVENT-based framework for non-DSM PfDHODH inhibitor discovery"],"prefix":"10.1038","volume":"16","author":[{"given":"Thejus Varghese","family":"Thomas","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amrita","family":"Thakur","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S. Anil","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrew","family":"Tom","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aravind","family":"Krishnan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sreeharsha","family":"Nagaraja","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,29]]},"reference":[{"key":"47293_CR1","doi-asserted-by":"publisher","first-page":"3339","DOI":"10.2147\/IDR.S405668","volume":"16","author":"M Fikadu","year":"2023","unstructured":"Fikadu, M. & Ashenafi, E. Malaria: An overview. Infect. Drug Resist. 16, 3339\u20133347 (2023).","journal-title":"Infect. Drug Resist."},{"key":"47293_CR2","unstructured":"CDC - DPDx - Malaria. https:\/\/www.cdc.gov\/dpdx\/malaria\/index.html"},{"key":"47293_CR3","doi-asserted-by":"publisher","first-page":"737","DOI":"10.1111\/cbdd.13484","volume":"93","author":"S Rout","year":"2019","unstructured":"Rout, S. & Mahapatra, R. K. Plasmodium falciparum: Multidrug resistance. Chem. Biol. Drug Des. 93, 737\u2013759 (2019).","journal-title":"Chem. Biol. Drug Des."},{"key":"47293_CR4","doi-asserted-by":"publisher","first-page":"657","DOI":"10.1016\/S0140-6736(65)90395-8","volume":"2","author":"T Harinasuta","year":"1965","unstructured":"Harinasuta, T., Suntharasamai, P. & Viravan, C. Chloroquine-resistant falciparum malaria in Thailand. Lancet (Lond.). 2, 657\u2013660 (1965).","journal-title":"Lancet (Lond.)."},{"key":"47293_CR5","doi-asserted-by":"publisher","first-page":"226","DOI":"10.2174\/187152610791163336","volume":"10","author":"MA Phillips","year":"2010","unstructured":"Phillips, M. A. & Rathod, P. K. Plasmodium dihydroorotate dehydrogenase: A promising target for novel anti-malarial chemotherapy. Infectious Disorders 10, 226\u2013239 (2010).","journal-title":"Infectious Disorders"},{"key":"47293_CR6","doi-asserted-by":"publisher","first-page":"640","DOI":"10.1016\/j.ejmech.2016.09.085","volume":"125","author":"A Singh","year":"2017","unstructured":"Singh, A., Maqbool, M., Mobashir, M. & Hoda, N. Dihydroorotate dehydrogenase: A drug target for the development of antimalarials. Eur. J. Med. Chem. 125, 640\u2013651 (2017).","journal-title":"Eur. J. Med. Chem."},{"key":"47293_CR7","doi-asserted-by":"publisher","first-page":"819","DOI":"10.1016\/S1473-3099(18)30374-8","volume":"18","author":"S B\u00e9lard","year":"2018","unstructured":"B\u00e9lard, S. & Ramharter, M. DSM265: A novel drug for single-dose cure of Plasmodium falciparum malaria. Lancet Infect. Dis. 18, 819\u2013820 (2018).","journal-title":"Lancet Infect. Dis."},{"key":"47293_CR8","doi-asserted-by":"publisher","first-page":"296ra111","DOI":"10.1126\/scitranslmed.aaa6645","volume":"7","author":"MA Phillips","year":"2015","unstructured":"Phillips, M. A. et al. A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci. Transl Med. 7, 296ra111\u2013296ra111 (2015).","journal-title":"Sci. Transl Med."},{"key":"47293_CR9","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.01837-18","author":"KA Collins","year":"2019","unstructured":"Collins, K. A. et al. DSM265 at 400 milligrams clears asexual stage parasites but not mature gametocytes from the blood of healthy subjects experimentally infected with plasmodium falciparum. Antimicrob. Agents Chemother. https:\/\/doi.org\/10.1128\/AAC.01837-18 (2019).","journal-title":"Antimicrob. Agents Chemother."},{"key":"47293_CR10","doi-asserted-by":"publisher","first-page":"693","DOI":"10.1093\/infdis\/jix613","volume":"217","author":"SC Murphy","year":"2018","unstructured":"Murphy, S. C. et al. A randomized trial evaluating the prophylactic activity of DSM265 against preerythrocytic plasmodium falciparum infection during controlled human malarial infection by mosquito bites and direct venous inoculation. J. Infect. Dis. 217, 693\u2013702 (2018).","journal-title":"J. Infect. Dis."},{"issue":"15","key":"47293_CR11","doi-asserted-by":"publisher","first-page":"1955","DOI":"10.2174\/0929867331666230915093928","volume":"31","author":"V Francesconi","year":"2024","unstructured":"Francesconi, V., Rizzo, M., Schenone, S., Carbone, A. & Tonelli, M. State-of-the-art review on the antiparasitic activity of benzimidazolebased derivatives: Facing malaria, leishmaniasis, and trypanosomiasis. Curr. Med. Chem. 31(15), 1955\u20131982 (2024).","journal-title":"Curr. Med. Chem."},{"issue":"3","key":"47293_CR12","doi-asserted-by":"publisher","first-page":"653","DOI":"10.3390\/ddc2030033","volume":"2","author":"S Albenque-Rubio","year":"2023","unstructured":"Albenque-Rubio, S. et al. Synthesis and antimalarial evaluation of new 1, 3, 5-tris [(4-(substituted-aminomethyl) phenyl) methyl] benzene derivatives: A novel alternative antiparasitic scaffold. Drugs and Drug Candidates 2(3), 653\u2013672 (2023).","journal-title":"Drugs and Drug Candidates"},{"issue":"13","key":"47293_CR13","doi-asserted-by":"publisher","first-page":"8699","DOI":"10.1021\/acs.jmedchem.2c00473","volume":"65","author":"J Shearer","year":"2022","unstructured":"Shearer, J., Castro, J. L., Lawson, A. D., MacCoss, M. & Taylor, R. D. Rings in clinical trials and drugs: Present and future. J. Med. Chem. 65(13), 8699\u20138712 (2022).","journal-title":"J. Med. Chem."},{"issue":"15","key":"47293_CR14","doi-asserted-by":"publisher","first-page":"4764","DOI":"10.3390\/molecules27154764","volume":"27","author":"L Vah","year":"2022","unstructured":"Vah, L. et al. Regioselective synthesis of 5-and 3-hydroxy-N-aryl-1 H-pyrazole-4-carboxylates and their evaluation as inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase. Molecules 27(15), 4764 (2022).","journal-title":"Molecules"},{"key":"47293_CR15","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-025-01610-2","author":"\u00c1 Serrano-Morr\u00e1s","year":"2025","unstructured":"Serrano-Morr\u00e1s, \u00c1. et al. A bottom-up approach to find lead compounds in expansive chemical spaces. Commun. Chem. https:\/\/doi.org\/10.1038\/s42004-025-01610-2 8.1 (2025): 225.","journal-title":"Commun. Chem."},{"key":"47293_CR16","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-022-00598-4","volume":"14","author":"C Lu","year":"2022","unstructured":"Lu, C. et al. Systemic evolutionary chemical space exploration for drug discovery. J. Cheminform. 14, 1\u201317 (2022).","journal-title":"J. Cheminform."},{"key":"47293_CR17","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2022.103410","volume":"28","author":"F Urbina","year":"2023","unstructured":"Urbina, F., Lentzos, F., Invernizzi, C. & Ekins, S. AI in drug discovery: A wake-up call. Drug Discov. Today 28, 103410 (2023).","journal-title":"Drug Discov. Today"},{"key":"47293_CR18","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/molecules29194626","volume":"29","author":"A Son","year":"2024","unstructured":"Son, A. et al. Revolutionizing molecular design for innovative therapeutic applications through artificial intelligence. Molecules 29, 1\u201340 (2024).","journal-title":"Molecules"},{"key":"47293_CR19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c01203","author":"RLVD Broek","year":"2025","unstructured":"Broek, R. L. V. D., Patel, S., Westen, G. J. P. V., Jespers, W. & Sherman, W. In search of beautiful molecules: A perspective on generative modeling for drug design. J. Chem. Inf. Model. https:\/\/doi.org\/10.1021\/acs.jcim.5c01203\u00a065.18: 9383-9397 (2025).","journal-title":"J. Chem. Inf. Model."},{"key":"47293_CR20","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/ijms26146996","volume":"26","author":"M Abdelsayed","year":"2025","unstructured":"Abdelsayed, M. AI-driven polypharmacology in small-molecule drug discovery. Int. J. Mol. Sci. 26, 1\u201320 (2025).","journal-title":"Int. J. Mol. Sci."},{"key":"47293_CR21","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/ijms22041676","volume":"22","author":"VD Mouchlis","year":"2021","unstructured":"Mouchlis, V. D. et al. Advances in de novo drug design: From conventional to machine learning methods. Int. J. Mol. Sci. 22, 1\u201322 (2021).","journal-title":"Int. J. Mol. Sci."},{"key":"47293_CR22","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-024-00552-6","author":"J Jones","year":"2024","unstructured":"Jones, J., Clark, R. D., Lawless, M. S., Miller, D. W. & Waldman, M. The AI-driven drug design (AIDD) platform: An interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations. J. Comput. Aided Mol. Des. https:\/\/doi.org\/10.1007\/s10822-024-00552-6 38.1: 14(2024).","journal-title":"J. Comput. Aided Mol. Des."},{"key":"47293_CR23","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-021-00561-9","volume":"13","author":"X Liu","year":"2021","unstructured":"Liu, X. et al. DrugEx v2: De novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology. J. Cheminform. 13, 1\u201315 (2021).","journal-title":"J. Cheminform."},{"key":"47293_CR24","doi-asserted-by":"publisher","first-page":"2160","DOI":"10.1021\/jacsau.4c00066","volume":"4","author":"J Guo","year":"2024","unstructured":"Guo, J. & Schwaller, P. Augmented memory: Sample-efficient generative molecular design with reinforcement learning. JACS Au 4, 2160\u20132172 (2024).","journal-title":"JACS Au"},{"key":"47293_CR25","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-024-00812-5","volume":"16","author":"HH Loeffler","year":"2024","unstructured":"Loeffler, H. H. et al. Reinvent 4: Modern AI\u2013driven generative molecule design. J. Cheminform. 16, 1\u201316 (2024).","journal-title":"J. Cheminform."},{"issue":"15","key":"47293_CR26","doi-asserted-by":"publisher","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"GW Bemis","year":"1996","unstructured":"Bemis, G. W. & Murcko, M. A. The properties of known drugs 1 molecular frameworks. J. Med. Chem. 39 (15), 2887\u20132893 (1996).","journal-title":"J. Med. Chem."},{"key":"47293_CR27","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1039\/D2DD00115B","volume":"2","author":"J Guo","year":"2023","unstructured":"Guo, J. et al. Link-INVENT: generative linker design with reinforcement learning. Digit. Discov. 2, 392\u2013408 (2023).","journal-title":"Digit. Discov"},{"key":"47293_CR28","unstructured":"Generate molecules with Link-. invent #RDKit #RINVENT #chemoinformatics \u2013 Is life worth living? https:\/\/iwatobipen.wordpress.com\/2022\/06\/04\/generate-molecules-with-link-invent-rdkit-rinvent-chemoinformatics\/"},{"key":"47293_CR29","doi-asserted-by":"publisher","first-page":"2011","DOI":"10.4155\/fmc-2023-0207","volume":"15","author":"MA Alam","year":"2023","unstructured":"Alam, M. A. Pyrazole: An emerging privileged scaffold in drug discovery. Future Med. Chem. 15, 2011\u20132023 (2023).","journal-title":"Future Med. Chem."},{"key":"47293_CR30","doi-asserted-by":"publisher","DOI":"10.1186\/s43094-025-00821-7","author":"B Nehra","year":"2025","unstructured":"Nehra, B., Kumar, M., Chawla, V. & Chawla, P. A. Current progress in synthetic and medicinal chemistry of pyrazole hybrids as potent anticancer agents with SAR studies. Futur. J. Pharm. Sci. https:\/\/doi.org\/10.1186\/s43094-025-00821-7 11.1: 75(2025).","journal-title":"Futur. J. Pharm. Sci."},{"key":"47293_CR31","doi-asserted-by":"publisher","first-page":"10854","DOI":"10.1021\/ja802849j","volume":"130","author":"S Wheeler","year":"2008","unstructured":"Wheeler, S. & Houk, K. Substituent effects in the Benzene dimer are due to direct interactions of the substituents with the unsubstituted Benzene. J. Am. Chem. Soc. 130, 10854\u201310855 (2008).","journal-title":"J. Am. Chem. Soc."},{"key":"47293_CR32","volume":"7","author":"SR Cheekatla","year":"2025","unstructured":"Cheekatla, S. R. Benzothiazole-based therapeutics: FDA insights and clinical advances. Chemistry (Easton) 7, 118 (2025).","journal-title":"Chemistry (Easton)"},{"key":"47293_CR33","doi-asserted-by":"publisher","first-page":"1069","DOI":"10.1016\/j.drudis.2017.01.005","volume":"22","author":"A Giuliani","year":"2017","unstructured":"Giuliani, A. The application of principal component analysis to drug discovery and biomedical data. Drug Discov. Today 22, 1069\u20131076 (2017).","journal-title":"Drug Discov. Today"},{"key":"47293_CR34","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-023-00747-3","volume":"15","author":"B Bae","year":"2023","unstructured":"Bae, B., Bae, H. & Nam, H. LOGICS: Learning optimal generative distribution for designing de novo chemical structures. J. Cheminform. 15, 1\u201319 (2023).","journal-title":"J. Cheminform."},{"key":"47293_CR35","unstructured":"RDKit. https:\/\/www.rdkit.org\/"},{"key":"47293_CR36","doi-asserted-by":"crossref","unstructured":"Morris, G. M., et al. Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity. J. Comput. Chem. 16, 2785\u20132791 (2009).","DOI":"10.1002\/jcc.21256"},{"key":"47293_CR37","doi-asserted-by":"publisher","first-page":"266","DOI":"10.1016\/j.ejmech.2018.11.044","volume":"163","author":"AC Pippione","year":"2019","unstructured":"Pippione, A. C. et al. Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies. Eur. J. Med. Chem. 163, 266\u2013280 (2019).","journal-title":"Eur. J. Med. Chem."},{"key":"47293_CR38","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"GROMACS","author":"MJ Abraham","year":"2015","unstructured":"Abraham, M. J. et al. High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1\u20132. GROMACS, 19\u201325 (2015).","journal-title":"SoftwareX 1\u20132"},{"key":"47293_CR39","doi-asserted-by":"crossref","unstructured":"Huang, J. & MacKerell, A. D. J. CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data. J. Comput. Chem. 34, 2135\u20132145 (2013).","DOI":"10.1002\/jcc.23354"},{"issue":"Issue 1","key":"47293_CR40","doi-asserted-by":"publisher","first-page":"lqad114","DOI":"10.1093\/nargab\/lqad114","volume":"6","author":"B Matej Ko\u017ei\u0107","year":"2024","unstructured":"Matej Ko\u017ei\u0107, B. & Berto\u0161a Trajectory maps: molecular dynamics visualization and analysis. NAR Genomics Bioinf. 6 (Issue 1), lqad114 (2024).","journal-title":"NAR Genomics Bioinf."},{"key":"47293_CR41","doi-asserted-by":"publisher","first-page":"480","DOI":"10.2174\/1573409916666200527133126","volume":"17","author":"R Heidarian","year":"2021","unstructured":"Heidarian, R. & Zahedi-Tabrizi, M. Effect of the intramolecular hydrogen bond on the active metabolite analogs of leflunomide for blocking the Plasmodium falciparum dihydroorotate dehydrogenase enzyme: QTAIM, NBO, and docking study. Curr. Comput. Aided Drug Des. 17, 480\u2013491 (2021).","journal-title":"Curr. Comput. Aided Drug Des."},{"key":"47293_CR42","unstructured":"J., F. M. GAUSSIAN09. http:\/\/www.gaussian.com\/."},{"key":"47293_CR43","unstructured":"AIMAll, T. A., Keith, T. K. G. & Software Overland Park KS, USA, (aim.tkgristmill.com) (2019)."},{"key":"47293_CR44","unstructured":"Generate molecules with Link-. invent #RDKit #RINVENT #chemoinformatics \u2013 Is life worth living? https:\/\/iwatobipen.wordpress.com\/2022\/06\/04\/generate-molecules-with-link-invent-rdkit-rinvent-chemoinformatics\/"},{"key":"47293_CR45","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics15112554","author":"A Rusu","year":"2023","unstructured":"Rusu, A., Moga, I. M., Uncu, L. & Hancu, G. The role of five-membered heterocycles in the molecular structure of antibacterial drugs used in therapy. Pharmaceutics https:\/\/doi.org\/10.3390\/pharmaceutics15112554 (2023).","journal-title":"Pharmaceutics"},{"key":"47293_CR46","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1039\/C9MD00396G","volume":"11","author":"PR Lazzara","year":"2020","unstructured":"Lazzara, P. R. & Moore, T. W. Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds. RSC Med. Chem. 11, 18\u201329 (2020).","journal-title":"RSC Med. Chem."},{"key":"47293_CR47","doi-asserted-by":"publisher","first-page":"5061","DOI":"10.1021\/jm100112j","volume":"53","author":"C BisSantz","year":"2010","unstructured":"BisSantz, C., Kuhn, B. & Stahl, M. A medicinal chemist\u2019s guide to molecular interactions. J. Med. Chem. 53, 5061\u20135084 (2010).","journal-title":"J. Med. Chem."},{"key":"47293_CR48","doi-asserted-by":"publisher","first-page":"18082","DOI":"10.1021\/acs.jmedchem.1c01496","volume":"64","author":"VG Klein","year":"2021","unstructured":"Klein, V. G., Bond, A. G., Craigon, C., Lokey, R. S. & Ciulli, A. Amide-to-Ester substitution as a strategy for optimizing PROTAC permeability and cellular activity. J. Med. Chem. 64, 18082\u201318101 (2021).","journal-title":"J. Med. Chem."},{"key":"47293_CR49","doi-asserted-by":"publisher","first-page":"1011","DOI":"10.1016\/j.drudis.2009.07.014","volume":"14","author":"TJ Ritchie","year":"2009","unstructured":"Ritchie, T. J. & Macdonald, S. J. F. The impact of aromatic ring count on compound developability - Are too many aromatic rings a liability in drug design?. Drug Discov. Today 14, 1011\u20131020 (2009).","journal-title":"Drug Discov. Today"},{"key":"47293_CR50","doi-asserted-by":"publisher","first-page":"1650","DOI":"10.1039\/D1MD00131K","volume":"12","author":"X Wang","year":"2021","unstructured":"Wang, X. et al. Nitrile-containing pharmaceuticals: Target, mechanism of action, and their SAR studies. RSC Med. Chem. 12, 1650\u20131671 (2021).","journal-title":"RSC Med. Chem."},{"key":"47293_CR51","doi-asserted-by":"publisher","first-page":"6385","DOI":"10.1039\/c2sm25160d","volume":"8","author":"C Forrey","year":"2012","unstructured":"Forrey, C., Douglas, J. F. & Gilson, M. K. The fundamental role of flexibility on the strength of molecular binding. Soft Matter 8, 6385\u20136392 (2012).","journal-title":"Soft Matter"},{"key":"47293_CR52","doi-asserted-by":"publisher","first-page":"1312","DOI":"10.1021\/ja066780e","volume":"129","author":"V Krishnamurthy","year":"2007","unstructured":"Krishnamurthy, V., Semetey, V., Bracher, P., Shen, N. & Whitesides, G. Dependence of effective molarity on linker length for an intramolecular protein\u2212ligand system. J. Am. Chem. Soc. 129, 1312\u20131320 (2007).","journal-title":"J. Am. Chem. Soc."},{"key":"47293_CR53","doi-asserted-by":"crossref","unstructured":"Aliev, A. et al. Noncovalent Interactions of \u03c0 Systems with Sulfur - The Atomic Chameleon of Molecular Recognition. Angew Chemie Int. Ed 130(5), 1207-1212 (2017).","DOI":"10.1002\/ange.201708485"},{"key":"47293_CR54","doi-asserted-by":"publisher","first-page":"22268","DOI":"10.1021\/acsomega.3c00205","volume":"8","author":"VA Adhav","year":"2023","unstructured":"Adhav, V. A. & SynAikrishnan, K. The realm of unconventional noncovalent interactions in proteins: Their significance in structure and function. ACS Omega 8, 22268\u201322284 (2023).","journal-title":"ACS Omega"},{"key":"47293_CR55","doi-asserted-by":"publisher","DOI":"10.1080\/16583655.2023.2297457","author":"R Hephzibah Cathryn","year":"2024","unstructured":"Hephzibah Cathryn, R. & George Priya Doss, C. Comparative molecular dynamics simulation of apo and holo forms of the P53 mutant C176F: A structural perspective. J. Taibah Univ. Sci. https:\/\/doi.org\/10.1080\/16583655.2023.2297457 8.1: 2297457 (2024).","journal-title":"J. Taibah Univ. Sci."},{"key":"47293_CR56","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.bpj.2010.11.044","volume":"100","author":"M Peter","year":"2011","unstructured":"Peter, M., Jones, A. M. & George Molecular-Dynamics Simulations of the ATP\/apo State of a Multidrug ATP-Binding Cassette Transporter Provide a Structural and Mechanistic Basis for the Asymmetric Occluded State. Biophys. J. 100, 22 (2011).","journal-title":"Biophys. J."},{"key":"47293_CR57","unstructured":"Schr\u00f6dinger, L. L. C. The PyMOL Molecular Graphics System, Version 3.0 PyMOL. (2020). Retrieved from http:\/\/www.pymol.org\/pymol"},{"key":"47293_CR58","unstructured":"Biovia, D. S. Discovery Studio Visualizer. San Diego. (2019)."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-47293-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-47293-0","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-47293-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T08:16:26Z","timestamp":1782720986000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-47293-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,29]]},"references-count":58,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["47293"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-47293-0","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,29]]},"assertion":[{"value":"29 September 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"31 March 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 June 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"19730"}}