{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T03:22:08Z","timestamp":1780456928687,"version":"3.54.1"},"reference-count":66,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,4,28]],"date-time":"2025-04-28T00:00:00Z","timestamp":1745798400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2025,4,28]],"date-time":"2025-04-28T00:00:00Z","timestamp":1745798400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-025-98516-9","type":"journal-article","created":{"date-parts":[[2025,4,28]],"date-time":"2025-04-28T06:35:49Z","timestamp":1745822149000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Computational identification of aspartic protease inhibitors for antimalarial drug development against Plasmodium Vivax"],"prefix":"10.1038","volume":"15","author":[{"given":"Muharib","family":"Alruwaili","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hassan H.","family":"Alhassan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hayfa","family":"Almutary","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Tahir ul Qamar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,4,28]]},"reference":[{"key":"98516_CR1","doi-asserted-by":"publisher","first-page":"2779","DOI":"10.2174\/1568026621666210916170417","volume":"21","author":"P Makam","year":"2021","unstructured":"Makam, P. & Matsa, R. Big three infectious diseases: tuberculosis, malaria and HIV\/AIDS. Curr. Top. Med. Chem. 21, 2779\u20132799 (2021).","journal-title":"Curr. Top. Med. Chem."},{"key":"98516_CR2","doi-asserted-by":"crossref","unstructured":"Hotez, P. J. Forgotten People, Forgotten Diseases: the Neglected Tropical Diseases and their Impact on Global Health and Development (Wiley, 2021).","DOI":"10.1002\/9781683673903"},{"key":"98516_CR3","doi-asserted-by":"publisher","unstructured":"Patel, P., Bagada, A. & Vadia, N. Epidemiology and current trends in malaria. Rising Contagious Diseases: Basics Manage. Treatments 261\u2013282. https:\/\/doi.org\/10.1002\/9781394188741.ch20 (2024).","DOI":"10.1002\/9781394188741.ch20"},{"key":"98516_CR4","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1371\/journal.pntd.0009672","volume":"15","author":"C Koepfli","year":"2021","unstructured":"Koepfli, C. et al. Identification of the asymptomatic plasmodium falciparum and plasmodium Vivax gametocyte reservoir under different transmission intensities. PLoS Negl. Trop. Dis. 15, 1\u201318 (2021).","journal-title":"PLoS Negl. Trop. Dis."},{"key":"98516_CR5","doi-asserted-by":"publisher","first-page":"100331","DOI":"10.1016\/j.imu.2020.100331","volume":"19","author":"M Sivaramakrishnan","year":"2020","unstructured":"Sivaramakrishnan, M. et al. Molecular Docking and dynamics studies on plasmepsin V of malarial parasite plasmodium Vivax. Inf. Med. Unlocked. 19, 100331 (2020).","journal-title":"Inf. Med. Unlocked"},{"key":"98516_CR6","first-page":"59","volume":"1","author":"L Fatmaningsih","year":"2024","unstructured":"Fatmaningsih, L., Samasta, N. A. & Octa, L. Differences in the life cycle and growth of plasmodium Knowlesi, Inui, Vivax, malariae, falciparum, ovale. J. Biomedical Techno Nanomaterials. 1, 59\u201369 (2024).","journal-title":"J. Biomedical Techno Nanomaterials"},{"key":"98516_CR7","doi-asserted-by":"publisher","first-page":"e00295","DOI":"10.1016\/j.parepi.2023.e00295","volume":"21","author":"A Alemayehu","year":"2023","unstructured":"Alemayehu, A. Biology and epidemiology of plasmodium falciparum and plasmodium Vivax gametocyte carriage: implication for malaria control and elimination. Parasite Epidemiol. Control. 21, e00295 (2023).","journal-title":"Parasite Epidemiol. Control"},{"key":"98516_CR8","doi-asserted-by":"publisher","first-page":"102526","DOI":"10.1016\/j.parint.2021.102526","volume":"87","author":"F Angrisano","year":"2022","unstructured":"Angrisano, F. & Robinson, L. J. Plasmodium vivax\u2013How hidden reservoirs hinder global malaria elimination. Parasitol. Int. 87, 102526 (2022).","journal-title":"Parasitol. Int."},{"key":"98516_CR9","unstructured":"Delahunt, C. B., Gachuhi, N. & Horning, M. P. Use case-focused metrics to evaluate machine learning for diseases involving parasite loads. arXiv preprint arXiv:2209.06947 3, (2022)."},{"key":"98516_CR10","doi-asserted-by":"crossref","unstructured":"Andagalu, B. et al. Longitudinal study on Plasmodium falciparum gametocyte carriage following artemether-lumefantrine administration in a cohort of children aged 12\u201347 months living in Western Kenya, a high transmission area. Malar. J. 13, 1\u20139 (2014).","DOI":"10.1186\/1475-2875-13-265"},{"key":"98516_CR11","first-page":"9","volume":"15","author":"MU Ferreira","year":"2021","unstructured":"Ferreira, M. U. et al. Monitoring plasmodium Vivax resistance to antimalarials: persisting challenges and future directions. Int. J. Parasitology: Drugs Drug Resist. 15, 9\u201324 (2021).","journal-title":"Int. J. Parasitology: Drugs Drug Resist."},{"key":"98516_CR12","doi-asserted-by":"publisher","first-page":"600106","DOI":"10.3389\/fcimb.2020.600106","volume":"10","author":"DM Stiffler","year":"2021","unstructured":"Stiffler, D. M. et al. HIV-1 infection is associated with increased prevalence and abundance of plasmodium falciparum gametocyte-specific transcripts in asymptomatic adults in Western Kenya. Front. Cell. Infect. Microbiol. 10, 600106 (2021).","journal-title":"Front. Cell. Infect. Microbiol."},{"key":"98516_CR13","first-page":"190","volume":"293","author":"T Bousema","year":"2011","unstructured":"de Jong, R. M. et al. Immunity against sexual stage Plasmodium falciparum and Plasmodium vivax parasites. Immunol. Rev. 293, 190\u2013215 (2020).","journal-title":"Clin. Microbiol. Rev."},{"key":"98516_CR14","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1111\/imr.12828","volume":"293","author":"RM de Jong","year":"2020","unstructured":"Bousema, T. & Drakeley, C. Epidemiology and infectivity of Plasmodium falciparum and Plasmodium vivax gametocytes in relation to malaria control and elimination. Clin. Microbiol. Rev. 24, 377\u2013410 (2011).","journal-title":"Immunol. Rev."},{"key":"98516_CR15","doi-asserted-by":"publisher","first-page":"4445","DOI":"10.1021\/acs.jmedchem.9b01622","volume":"63","author":"PM Cheuka","year":"2020","unstructured":"Cheuka, P. M., Dziwornu, G., Okombo, J. & Chibale, K. Plasmepsin inhibitors in antimalarial drug discovery: medicinal chemistry and target validation (2000 to present). J. Med. Chem. 63, 4445\u20134467 (2020).","journal-title":"J. Med. Chem."},{"key":"98516_CR16","doi-asserted-by":"publisher","unstructured":"Mahanta, P. J. & Lhouvum, K. Plasmodium falciparum proteases as new drug targets with special focus on metalloproteases. Mol. Biochem. Parasitol. 111617. https:\/\/doi.org\/10.1016\/j.molbiopara.2024.111617 (2024).","DOI":"10.1016\/j.molbiopara.2024.111617"},{"key":"98516_CR17","doi-asserted-by":"publisher","first-page":"2604","DOI":"10.1111\/febs.14130","volume":"284","author":"E Deu","year":"2017","unstructured":"Deu, E. Proteases as antimalarial targets: strategies for genetic, chemical, and therapeutic validation. FEBS J. 284, 2604\u20132628 (2017).","journal-title":"FEBS J."},{"key":"98516_CR18","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1517\/13543776.16.3.295","volume":"16","author":"C Boss","year":"2006","unstructured":"Boss, C. et al. Inhibitors of aspartic proteases\u2013potential antimalarial agents. Expert Opin. Ther. Pat. 16, 295\u2013317 (2006).","journal-title":"Expert Opin. Ther. Pat."},{"key":"98516_CR19","unstructured":"Christensen, P. R. Pre-clinical investigations of repurposed and novel therapeutics for treatment of drug resistant malaria; with special reference to Plasmodium vivax and its sister species Plasmodium cynomolgi. Preprint at (2021)."},{"key":"98516_CR20","doi-asserted-by":"crossref","unstructured":"Shibeshi, M. A., Kifle, Z. D. & Atnafie, S. A. Antimalarial drug resistance and novel targets for antimalarial drug discovery. Infect. Drug Resist. 13, 4047\u20134060 (2020).","DOI":"10.2147\/IDR.S279433"},{"key":"98516_CR21","doi-asserted-by":"publisher","first-page":"807","DOI":"10.1038\/s41573-023-00772-9","volume":"22","author":"JL Siqueira-Neto","year":"2023","unstructured":"Siqueira-Neto, J. L. et al. Antimalarial drug discovery: progress and approaches. Nat. Rev. Drug Discovery. 22, 807\u2013826 (2023).","journal-title":"Nat. Rev. Drug Discovery"},{"key":"98516_CR22","doi-asserted-by":"crossref","unstructured":"Anwar, T., Kumar, P. & Khan, A. U. Modern tools and techniques in computer-aided drug design. In Molecular Docking for computer-aided Drug Design (Coumar, M. S. ed.) 1\u201330 (Elsevier, (2021).","DOI":"10.1016\/B978-0-12-822312-3.00011-4"},{"key":"98516_CR23","doi-asserted-by":"publisher","first-page":"2435","DOI":"10.2174\/1568026623666221122121330","volume":"22","author":"IJ dos Santos Nascimento","year":"2022","unstructured":"dos Santos Nascimento, I. J., da Silva Rodrigues, \u00c9. E., da Silva, M. F., de Ara\u00fajo-J\u00fanior, J. X. & de Moura R. O. Advances in computational methods to discover new NS2B-NS3 inhibitors useful against dengue and Zika viruses. Curr. Top. Med. Chem. 22, 2435\u20132462 (2022).","journal-title":"Curr. Top. Med. Chem."},{"key":"98516_CR24","doi-asserted-by":"crossref","unstructured":"Oselusi, S. O. et al. The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials. Comput. Biol. Med. 169, 107927 (2024).","DOI":"10.1016\/j.compbiomed.2024.107927"},{"key":"98516_CR25","doi-asserted-by":"crossref","unstructured":"Dallakyan, S. & Olson, A. J. Small-molecule library screening by Docking with pyrx. Chem. Biology: Methods Protocols. 1263, 243\u2013250 (2015).","DOI":"10.1007\/978-1-4939-2269-7_19"},{"key":"98516_CR26","doi-asserted-by":"crossref","unstructured":"Bilal, M. S. et al. Computational Investigation of 1, 3, 4 Oxadiazole Derivatives as Lead Inhibitors of VEGFR 2 in Comparison with EGFR: Density Functional Theory, Molecular Docking and Molecular Dynamics Simulation Studies. Biomolecules 12, (2022).","DOI":"10.3390\/biom12111612"},{"key":"98516_CR27","doi-asserted-by":"publisher","first-page":"620","DOI":"10.3390\/molecules27030620","volume":"27","author":"NT El-Shamy","year":"2022","unstructured":"El-Shamy, N. T. et al. DFT, ADMET and molecular Docking investigations for the antimicrobial activity of 6, 6\u2032-Diamino-1, 1\u2032, 3, 3\u2032-tetramethyl-5, 5\u2032-(4-chlorobenzylidene) Bis [pyrimidine-2, 4 (1H, 3H)-dione]. Molecules 27, 620 (2022).","journal-title":"Molecules"},{"key":"98516_CR28","doi-asserted-by":"publisher","first-page":"2399","DOI":"10.1016\/j.ijbiomac.2020.08.057","volume":"164","author":"T Mohammad","year":"2020","unstructured":"Mohammad, T. et al. Impact of amino acid substitution in the kinase domain of Bruton tyrosine kinase and its association with X-linked agammaglobulinemia. Int. J. Biol. Macromol. 164, 2399\u20132408 (2020).","journal-title":"Int. J. Biol. Macromol."},{"key":"98516_CR29","unstructured":"Shivaleela, B., Hanagodimath, S. M. & UV-Visible Spectra HOMO-LUMO Studies on Coumarin Derivative Using Gaussian Software. (2020)."},{"key":"98516_CR30","doi-asserted-by":"publisher","first-page":"3043","DOI":"10.1021\/acs.jcim.2c00383","volume":"62","author":"SR Rieder","year":"2022","unstructured":"Rieder, S. R. et al. Replica-Exchange enveloping distribution sampling using generalized AMBER Force-Field topologies: application to relative hydration Free-Energy calculations for large sets of molecules. J. Chem. Inf. Model. 62, 3043\u20133056 (2022).","journal-title":"J. Chem. Inf. Model."},{"key":"98516_CR31","first-page":"3155","volume":"20","author":"VD Kharisma","year":"2020","unstructured":"Kharisma, V. D., Ansori, A. N. M. & Nugraha, A. P. Computational study of ginger (Zingiber Officinale) as E6 inhibitor in human papillomavirus type 16 (Hpv-16) infection. Biochem. Cell. Archives. 20, 3155\u20133159 (2020).","journal-title":"Biochem. Cell. Archives"},{"key":"98516_CR32","doi-asserted-by":"publisher","first-page":"115937","DOI":"10.1016\/j.poly.2022.115937","volume":"222","author":"J Makhlouf","year":"2022","unstructured":"Makhlouf, J. et al. Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor. Polyhedron 222, 115937 (2022).","journal-title":"Polyhedron"},{"key":"98516_CR33","unstructured":"Han, Y. Molecular Dynamics Simulation of Bioactive Complexes, Nanoparticles and Polymers. Preprint at (2021)."},{"key":"98516_CR34","doi-asserted-by":"publisher","first-page":"124927","DOI":"10.1016\/j.jhazmat.2020.124927","volume":"409","author":"P Bhatt","year":"2021","unstructured":"Bhatt, P. et al. Binding interaction of glyphosate with glyphosate oxidoreductase and C\u2013P lyase: molecular Docking and molecular dynamics simulation studies. J. Hazard. Mater. 409, 124927 (2021).","journal-title":"J. Hazard. Mater."},{"key":"98516_CR35","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00894-020-04380-x","volume":"26","author":"SS Ranade","year":"2020","unstructured":"Ranade, S. S. & Ramalingam, R. Hydrogen bonds in Anoplin peptides aid in identification of a structurally stable therapeutic drug scaffold. J. Mol. Model. 26, 1\u201313 (2020).","journal-title":"J. Mol. Model."},{"key":"98516_CR36","doi-asserted-by":"publisher","first-page":"378","DOI":"10.1016\/j.carbon.2022.06.060","volume":"197","author":"R Liu","year":"2022","unstructured":"Liu, R. et al. Donor-acceptor anchoring nanoarchitectonics in polymeric carbon nitride for rapid charge transfer and enhanced visible-light photocatalytic hydrogen evolution reaction. Carbon 197, 378\u2013388 (2022).","journal-title":"Carbon"},{"key":"98516_CR37","doi-asserted-by":"publisher","first-page":"20200007","DOI":"10.1098\/rsfs.2020.0007","volume":"10","author":"S Wan","year":"2020","unstructured":"Wan, S., Bhati, A. P., Zasada, S. J. & Coveney, P. V. Rapid, accurate, precise and reproducible ligand\u2013protein binding free energy prediction. Interface Focus. 10, 20200007 (2020).","journal-title":"Interface Focus"},{"key":"98516_CR38","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/molecules27228103","volume":"27","author":"K Miandad","year":"2022","unstructured":"Miandad, K. et al. Virtual screening of Artemisia annua phytochemicals as potential inhibitors of SARS-CoV-2 main protease enzyme. Molecules 27, 1\u201313 (2022).","journal-title":"Molecules"},{"key":"98516_CR39","doi-asserted-by":"publisher","first-page":"1152","DOI":"10.1038\/s41598-024-51443-7","volume":"14","author":"HE Hashem","year":"2024","unstructured":"Hashem, H. E., Ahmad, S., Kumer, A. & Bakri, Y. El. In Silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2. Sci. Rep. 14, 1152 (2024).","journal-title":"Sci. Rep."},{"key":"98516_CR40","doi-asserted-by":"crossref","unstructured":"Karnik, K. S., Sarkate, A. P., Jambhorkar, V. S. & Wakte, P. WaterSwap analysis, a Computation-based method for the discovery of effective and stable binding compounds for mutant EGFR Inhibition. (2021).","DOI":"10.21203\/rs.3.rs-981656\/v1"},{"key":"98516_CR41","doi-asserted-by":"publisher","first-page":"12339","DOI":"10.1039\/D3NJ01138K","volume":"47","author":"B Raju","year":"2023","unstructured":"Raju, B. et al. Identification of potential Benzoxazolinones as CYP1B1 inhibitors via molecular docking, dynamics, waterswap, and in vitro analysis. New J. Chem. 47, 12339\u201312349 (2023).","journal-title":"New J. Chem."},{"key":"98516_CR42","doi-asserted-by":"publisher","first-page":"284","DOI":"10.1021\/acs.jcim.0c01217","volume":"61","author":"Z Huai","year":"2020","unstructured":"Huai, Z., Shen, Z. & Sun, Z. Binding thermodynamics and interaction patterns of inhibitor-major urinary protein-I binding from extensive free-energy calculations: benchmarking AMBER force fields. J. Chem. Inf. Model. 61, 284\u2013297 (2020).","journal-title":"J. Chem. Inf. Model."},{"key":"98516_CR43","doi-asserted-by":"publisher","first-page":"133939","DOI":"10.1016\/j.molstruc.2022.133939","volume":"1270","author":"P Rani","year":"2022","unstructured":"Rani, P. et al. Unravelling the thermodynamics and binding interactions of bovine serum albumin (BSA) with thiazole based carbohydrazide: Multi-spectroscopic, DFT and molecular dynamics approach. J. Mol. Struct. 1270, 133939 (2022).","journal-title":"J. Mol. Struct."},{"key":"98516_CR44","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1016\/bs.apcsb.2022.02.002","volume":"130","author":"C Selvaraj","year":"2022","unstructured":"Selvaraj, C., Rudhra, O., Alothaim, A. S., Alkhanani, M. & Singh, S. K. Structure and chemistry of enzymatic active sites that play a role in the switch and conformation mechanism. Adv. Protein Chem. Struct. Biology. 130, 59\u201383 (2022).","journal-title":"Adv. Protein Chem. Struct. Biology"},{"key":"98516_CR45","doi-asserted-by":"publisher","first-page":"1133","DOI":"10.1021\/acs.jctc.0c00978","volume":"17","author":"GP Pereira","year":"2021","unstructured":"Pereira, G. P. & Cecchini, M. Multibasin quasi-harmonic approach for the calculation of the configurational entropy of small molecules in solution. J. Chem. Theory Comput. 17, 1133\u20131142 (2021).","journal-title":"J. Chem. Theory Comput."},{"key":"98516_CR46","doi-asserted-by":"crossref","unstructured":"Shukla, R. &amp; Tripathi, T. Molecular dynamics simulation of protein and protein\u2013ligand complexes. Computer-aided Drug Des. 133\u2013161 (2020).","DOI":"10.1007\/978-981-15-6815-2_7"},{"key":"98516_CR47","doi-asserted-by":"publisher","first-page":"105695","DOI":"10.1016\/j.compbiomed.2022.105695","volume":"147","author":"A de Paiva","year":"2022","unstructured":"de Paiva, A. Protein structural bioinformatics: an overview. Comput. Biol. Med. 147, 105695 (2022).","journal-title":"Comput. Biol. Med."},{"key":"98516_CR48","doi-asserted-by":"publisher","first-page":"3126","DOI":"10.1109\/TVCG.2021.3051632","volume":"28","author":"R Sk\u00e5nberg","year":"2021","unstructured":"Sk\u00e5nberg, R., Falk, M., Linares, M., Ynnerman, A. & Hotz, I. Tracking internal frames of reference for consistent molecular distribution functions. IEEE Trans. Vis. Comput. Graph. 28, 3126\u20133137 (2021).","journal-title":"IEEE Trans. Vis. Comput. Graph."},{"key":"98516_CR49","doi-asserted-by":"publisher","first-page":"4021","DOI":"10.1021\/acs.jcim.0c00580","volume":"60","author":"T Yasuda","year":"2020","unstructured":"Yasuda, T., Shigeta, Y. & Harada, R. Efficient conformational sampling of collective motions of proteins with principal component analysis-based parallel cascade selection molecular dynamics. J. Chem. Inf. Model. 60, 4021\u20134029 (2020).","journal-title":"J. Chem. Inf. Model."},{"key":"98516_CR50","doi-asserted-by":"publisher","first-page":"752","DOI":"10.1038\/s41597-024-03524-5","volume":"11","author":"V Lombard","year":"2024","unstructured":"Lombard, V., Grudinin, S. & Laine, E. Explaining conformational diversity in protein families through molecular motions. Sci. Data. 11, 752 (2024).","journal-title":"Sci. Data"},{"key":"98516_CR51","doi-asserted-by":"publisher","first-page":"8872","DOI":"10.3390\/ijms23168872","volume":"23","author":"Z Wu","year":"2022","unstructured":"Wu, Z., Chen, E., Zhang, S., Ma, Y. & Mao, Y. Visualizing conformational space of functional biomolecular complexes by deep manifold learning. Int. J. Mol. Sci. 23, 8872 (2022).","journal-title":"Int. J. Mol. Sci."},{"key":"98516_CR52","doi-asserted-by":"publisher","first-page":"10347","DOI":"10.3390\/ijms231810347","volume":"23","author":"S Sun","year":"2022","unstructured":"Sun, S., Poudel, P., Alexov, E. & Li, L. Electrostatics in computational biophysics and its implications for disease effects. Int. J. Mol. Sci. 23, 10347 (2022).","journal-title":"Int. J. Mol. Sci."},{"key":"98516_CR53","doi-asserted-by":"crossref","unstructured":"Gupta, M. N. & Uversky, V. N. Biological importance of arginine: A comprehensive review of the roles in structure, disorder, and functionality of peptides and proteins. Int. J. Biol. Macromol. 128646 (2023).","DOI":"10.20944\/preprints202310.1723.v1"},{"key":"98516_CR54","doi-asserted-by":"publisher","first-page":"1822","DOI":"10.1038\/s41598-020-58825-7","volume":"10","author":"AS Panja","year":"2020","unstructured":"Panja, A. S., Maiti, S. & Bandyopadhyay, B. Protein stability governed by its structural plasticity is inferred by physicochemical factors and salt bridges. Sci. Rep. 10, 1822 (2020).","journal-title":"Sci. Rep."},{"key":"98516_CR55","doi-asserted-by":"crossref","unstructured":"Zheng, X. et al. Emerging affinity methods for protein-drug interaction analysis. J. Pharm. Biomed. Anal. 249, 116371 (2024).","DOI":"10.1016\/j.jpba.2024.116371"},{"key":"98516_CR56","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1002\/pro.4153","volume":"31","author":"AJ Miles","year":"2022","unstructured":"Miles, A. J., Ramalli, S. G. & Wallace, B. A. DichroWeb, a website for calculating protein secondary structure from circular dichroism spectroscopic data. Protein Sci. 31, 37\u201346 (2022).","journal-title":"Protein Sci."},{"key":"98516_CR57","doi-asserted-by":"publisher","first-page":"4514","DOI":"10.1039\/D0CS01084G","volume":"50","author":"Y Ma","year":"2021","unstructured":"Ma, Y. et al. Medicinal chemistry strategies for discovering antivirals effective against drug-resistant viruses. Chem. Soc. Rev. 50, 4514\u20134540 (2021).","journal-title":"Chem. Soc. Rev."},{"key":"98516_CR58","doi-asserted-by":"crossref","unstructured":"Dutta, T., Pesce, E. R., Maier, A. G. & Blatch, G. L. Role of the J domain protein family in the survival and pathogenesis of plasmodium falciparum. Heat. Shock Proteins Malar. 1340, 97\u2013123 (2021).","DOI":"10.1007\/978-3-030-78397-6_4"},{"key":"98516_CR59","doi-asserted-by":"publisher","first-page":"1066029","DOI":"10.3389\/fmolb.2022.1066029","volume":"9","author":"DS Spassov","year":"2023","unstructured":"Spassov, D. S., Atanasova, M. & Doytchinova, I. A role of salt bridges in mediating drug potency: A lesson from the N-myristoyltransferase inhibitors. Front. Mol. Biosci. 9, 1066029 (2023).","journal-title":"Front. Mol. Biosci."},{"key":"98516_CR60","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1007\/s00214-023-03016-6","volume":"142","author":"G Padilla-Bernal","year":"2023","unstructured":"Padilla-Bernal, G., Vargas, R. & Mart\u00ednez, A. Salt Bridge: key interaction between antipsychotics and receptors. Theor. Chem. Acc. 142, 65 (2023).","journal-title":"Theor. Chem. Acc."},{"key":"98516_CR61","doi-asserted-by":"publisher","first-page":"560","DOI":"10.1016\/j.pt.2020.03.009","volume":"36","author":"RN Price","year":"2020","unstructured":"Price, R. N., Commons, R. J., Battle, K. E., Thriemer, K. & Mendis, K. Plasmodium Vivax in the era of the shrinking P. falciparum map. Trends Parasitol. 36, 560\u2013570 (2020).","journal-title":"Trends Parasitol."},{"key":"98516_CR62","doi-asserted-by":"publisher","first-page":"e0000462","DOI":"10.1371\/journal.pgph.0000462","volume":"2","author":"EK Ansah","year":"2022","unstructured":"Ansah, E. K., Moucheraud, C., Arogundade, L. & Rangel, G. W. Rethinking integrated service delivery for malaria. PLOS Global Public. Health. 2, e0000462 (2022).","journal-title":"PLOS Global Public. Health"},{"key":"98516_CR63","doi-asserted-by":"publisher","unstructured":"Arora, A., Kaur, S. & Singh, A. Challenges and emerging problems in CADD. Drug Delivery Syst. Using Quantum Comput. 407\u2013441. https:\/\/doi.org\/10.1002\/9781394159338.ch14 (2024).","DOI":"10.1002\/9781394159338.ch14"},{"key":"98516_CR64","doi-asserted-by":"publisher","unstructured":"Satpathy, R. Artificial intelligence techniques in the classification and screening of compounds in Computer-Aided drug design (CADD) process. Artif. Intell. Mach. Learn. Drug Des. Dev. https:\/\/doi.org\/10.1002\/9781394234196.ch15. 473\u2013497 (2024).","DOI":"10.1002\/9781394234196.ch15"},{"key":"98516_CR65","first-page":"79","volume":"6","author":"T Mitiku","year":"2024","unstructured":"Mitiku, T. & Abebe, B. Molecular machinery of malaria infection: insights into Host-parasite interactions and therapeutic targets. Asian J. Res. Biosci. 6, 79\u201395 (2024).","journal-title":"Asian J. Res. Biosci."},{"key":"98516_CR66","doi-asserted-by":"crossref","unstructured":"Ji, X. et al. In Silico and in vitro antimalarial screening and validation targeting plasmodium falciparum plasmepsin V. Molecules 27, (2022).","DOI":"10.3390\/molecules27092670"}],"updated-by":[{"DOI":"10.1038\/s41598-025-17853-x","type":"correction","label":"Correction","source":"publisher","updated":{"date-parts":[[2025,9,3]],"date-time":"2025-09-03T00:00:00Z","timestamp":1756857600000}}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-98516-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-98516-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-98516-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,3]],"date-time":"2025-09-03T14:02:34Z","timestamp":1756908154000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-98516-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,4,28]]},"references-count":66,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["98516"],"URL":"https:\/\/doi.org\/10.1038\/s41598-025-98516-9","relation":{"correction":[{"id-type":"doi","id":"10.1038\/s41598-025-17853-x","asserted-by":"object"}]},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,4,28]]},"assertion":[{"value":"28 November 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 April 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"28 April 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 September 2025","order":4,"name":"change_date","label":"Change Date","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"Correction","order":5,"name":"change_type","label":"Change Type","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"A Correction to this paper has been published:","order":6,"name":"change_details","label":"Change Details","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"https:\/\/doi.org\/10.1038\/s41598-025-17853-x","URL":"https:\/\/doi.org\/10.1038\/s41598-025-17853-x","order":7,"name":"change_details","label":"Change Details","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":"14824"}}