{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T06:19:07Z","timestamp":1785824347705,"version":"3.56.0"},"reference-count":63,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T00:00:00Z","timestamp":1758067200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T00:00:00Z","timestamp":1758067200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"DOI":"10.1007\/s11030-025-11356-7","type":"journal-article","created":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T10:29:59Z","timestamp":1758104999000},"page":"4099-4120","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Discovery of novel Plasmodium falciparum PfDHFR-TS inhibitors from ConMedNP natural compounds: a multi-computational approach"],"prefix":"10.1007","volume":"30","author":[{"given":"Victorien Hermann","family":"Haiwang Djefoulna","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maxime","family":"Atiya Atiya","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jean Jules","family":"Fifen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeanet","family":"Conradie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,9,17]]},"reference":[{"key":"11356_CR1","unstructured":"World Health Organization: world malaria report 2021. World Health Organization, Geneva, Switzerland (2021). https:\/\/www.who.int\/teams\/global-malaria-programme\/reports\/world-malaria-report-2021 Accessed 11 Mar 2025"},{"issue":"4","key":"11356_CR2","doi-asserted-by":"publisher","first-page":"1266","DOI":"10.1172\/JCI33999","volume":"118","author":"BM Greenwood","year":"2008","unstructured":"Greenwood BM, Fidock DA, Kyle DE, Kappe SH, Alonso PL, Collins FS, Crutcher GC, Newbold CI et al (2008) Malaria: progress, perils, and prospects for eradication. J Clin Investig 118(4):1266\u201376. https:\/\/doi.org\/10.1172\/JCI33999","journal-title":"J Clin Investig"},{"key":"11356_CR3","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s12889-016-3428-8","volume":"16","author":"R Ofori-Asenso","year":"2016","unstructured":"Ofori-Asenso R, Brhlikova P, Pollock AM (2016) Prescribing indicators at primary health care centers within the who African region: a systematic analysis (1995\u20132015). BMC Public Health 16:1\u201314","journal-title":"BMC Public Health"},{"issue":"5","key":"11356_CR4","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1056\/NEJMoa1314981","volume":"371","author":"EA Ashley","year":"2014","unstructured":"Ashley EA, Dhorda M, Fairhurst RM, Amaratunga C, Lim P, Suon S, Sreng S, Anderson JM, Mao S, Sam B et al (2014) Spread of artemisinin resistance in plasmodium falciparum malaria. N Engl J Med 371(5):411\u2013423","journal-title":"N Engl J Med"},{"issue":"11","key":"11356_CR5","doi-asserted-by":"publisher","first-page":"879","DOI":"10.1038\/nrd2972","volume":"8","author":"TN Wells","year":"2009","unstructured":"Wells TN, Alonso PL, Gutteridge WE (2009) New medicines to improve control and contribute to the eradication of malaria. Nat Rev Drug Discov 8(11):879\u2013891","journal-title":"Nat Rev Drug Discov"},{"issue":"10","key":"11356_CR6","doi-asserted-by":"publisher","first-page":"1008453","DOI":"10.1371\/journal.pgen.1008453","volume":"15","author":"X Li","year":"2019","unstructured":"Li X, Kumar S, McDew-White M, Haile M, Cheeseman IH, Emrich S, Button-Simons K, Nosten F, Kappe SH, Ferdig MT et al (2019) Genetic mapping of fitness determinants across the malaria parasite plasmodium falciparum life cycle. PLoS Genet 15(10):1008453","journal-title":"PLoS Genet"},{"issue":"3","key":"11356_CR7","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1017\/S003118200400664X","volume":"130","author":"Y Yuthavong","year":"2005","unstructured":"Yuthavong Y, Yuvaniyama J, Chitnumsub P, Vanichtanankul J, Chusacultanachai S, Tarnchompoo B, Vilaivan T, Kamchonwongpaisan S (2005) Malarial (plasmodium falciparum) dihydrofolate reductase-thymidylate synthase: structural basis for antifolate resistance and development of effective inhibitors. Parasitology 130(3):249\u2013259","journal-title":"Parasitology"},{"issue":"6951","key":"11356_CR8","doi-asserted-by":"publisher","first-page":"957","DOI":"10.1038\/nature01813","volume":"424","author":"U Eckstein-Ludwig","year":"2003","unstructured":"Eckstein-Ludwig U, Webb R, Goethem I, East J, Lee A, Kimura M, O\u2019neill P, Bray P, Ward S, Krishna S (2003) Artemisinins target the SERCA of Plasmodium falciparum. Nature 424(6951):957\u2013961","journal-title":"Nature"},{"issue":"1","key":"11356_CR9","doi-asserted-by":"publisher","first-page":"14552","DOI":"10.1038\/srep14552","volume":"5","author":"S Pulcini","year":"2015","unstructured":"Pulcini S, Staines HM, Lee AH, Shafik SH, Bouyer G, Moore CM, Daley DA, Hoke MJ, Altenhofen LM, Painter HJ et al (2015) Mutations in the plasmodium falciparum chloroquine resistance transporter, PfCRT, enlarge the parasite\u2019s food vacuole and alter drug sensitivities. Sci Rep 5(1):14552","journal-title":"Sci Rep"},{"issue":"7481","key":"11356_CR10","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1038\/nature12876","volume":"505","author":"F Ariey","year":"2014","unstructured":"Ariey F, Witkowski B, Amaratunga C, Beghain J, Langlois A-C, Khim N, Kim S, Duru V, Bouchier C, Ma L et al (2014) A molecular marker of artemisinin-resistant plasmodium falciparum malaria. Nature 505(7481):50\u201355","journal-title":"Nature"},{"issue":"3","key":"11356_CR11","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1016\/j.parint.2014.09.011","volume":"64","author":"JE Siregar","year":"2015","unstructured":"Siregar JE, Kurisu G, Kobayashi T, Matsuzaki M, Sakamoto K, Mi-ichi F, Watanabe Y-I, Hirai M, Matsuoka H, Syafruddin D et al (2015) Direct evidence for the atovaquone action on the plasmodium cytochrome BC1 complex. Parasitol Int 64(3):295\u2013300","journal-title":"Parasitol Int"},{"issue":"15","key":"11356_CR12","doi-asserted-by":"publisher","first-page":"3273","DOI":"10.1111\/febs.15196","volume":"287","author":"P Chitnumsub","year":"2020","unstructured":"Chitnumsub P, Jaruwat A, Talawanich Y, Noytanom K, Liwnaree B, Poen S, Yuthavong Y (2020) The structure of plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase reveals the basis of sulfa resistance. FEBS J 287(15):3273\u20133297","journal-title":"FEBS J"},{"key":"11356_CR13","unstructured":"Seanego DT (2015) Synthesis of antimalarial antifolates. University of the Witwatersrand, Johannesburg (South Africa)"},{"issue":"5","key":"11356_CR14","doi-asserted-by":"publisher","first-page":"148","DOI":"10.5897\/AJPPX12.015","volume":"7","author":"MA Saifi","year":"2013","unstructured":"Saifi MA, Beg T, Harrath AH, Altayalan FSH, AlQuraishy S (2013) Antimalarial drugs: mode of action and status of resistance. Afr J Pharm Pharmacol 7(5):148\u2013156","journal-title":"Afr J Pharm Pharmacol"},{"key":"11356_CR15","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s12936-019-2986-5","volume":"18","author":"SA Diakit\u00e9","year":"2019","unstructured":"Diakit\u00e9 SA, Traor\u00e9 K, Sanogo I, Clark TG, Campino S, Sangar\u00e9 M, Dabitao D, Dara A, Konat\u00e9 DS, Doucour\u00e9 F et al (2019) A comprehensive analysis of drug resistance molecular markers and plasmodium falciparum genetic diversity in two malaria endemic sites in Mali. Malar J 18:1\u20139","journal-title":"Malar J"},{"issue":"18","key":"11356_CR16","doi-asserted-by":"publisher","first-page":"4688","DOI":"10.1111\/j.1742-4658.2007.05999.x","volume":"274","author":"JE Hyde","year":"2007","unstructured":"Hyde JE (2007) Drug-resistant malaria\u2014an insight. FEBS J 274(18):4688\u20134698","journal-title":"FEBS J"},{"issue":"6","key":"11356_CR17","doi-asserted-by":"publisher","first-page":"1043","DOI":"10.1093\/jac\/dkl104","volume":"57","author":"A Nzila","year":"2006","unstructured":"Nzila A (2006) The past, present and future of antifolates in the treatment of plasmodium falciparum infection. J Antimicrob Chemother 57(6):1043\u20131054","journal-title":"J Antimicrob Chemother"},{"issue":"3","key":"11356_CR18","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1021\/acs.jnatprod.5b01055","volume":"79","author":"DJ Newman","year":"2016","unstructured":"Newman DJ, Cragg GM (2016) Natural products as sources of new drugs from 1981 to 2014. J Nat Prod 79(3):629\u2013661","journal-title":"J Nat Prod"},{"issue":"9","key":"11356_CR19","doi-asserted-by":"publisher","first-page":"3229","DOI":"10.1016\/j.bmc.2009.02.050","volume":"17","author":"K Kaur","year":"2009","unstructured":"Kaur K, Jain M, Kaur T, Jain R (2009) Antimalarials from nature. Bioorg Med Chem 17(9):3229\u20133256","journal-title":"Bioorg Med Chem"},{"issue":"9","key":"11356_CR20","doi-asserted-by":"publisher","first-page":"2433","DOI":"10.1021\/ci5003697","volume":"54","author":"F Ntie-Kang","year":"2014","unstructured":"Ntie-Kang F, Nwodo JN, Ibezim A, Simoben CV, Karaman B, Ngwa VF, Sippl W, Adikwu MU, Mbaze LM (2014) Molecular modeling of potential anticancer agents from African medicinal plants. J Chem Inf Model 54(9):2433\u20132450","journal-title":"J Chem Inf Model"},{"issue":"1","key":"11356_CR21","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1039\/C3RA43754J","volume":"4","author":"F Ntie-Kang","year":"2014","unstructured":"Ntie-Kang F, Ongu\u00e9n\u00e9 PA, Scharfe M, Owono LCO, Megnassan E, Mbaze LM, Sippl W, Efange SM (2014) ConMedNP: a natural product library from central African medicinal plants for drug discovery. RSC Adv 4(1):409\u2013419","journal-title":"RSC Adv"},{"issue":"35","key":"11356_CR22","doi-asserted-by":"publisher","first-page":"9280","DOI":"10.1002\/ange.201404761","volume":"126","author":"K Nicolaou","year":"2014","unstructured":"Nicolaou K (2014) Advancing the drug discovery and development process. Angew Chem 126(35):9280\u20139292","journal-title":"Angew Chem"},{"issue":"9","key":"11356_CR23","doi-asserted-by":"publisher","first-page":"1131","DOI":"10.1038\/aps.2012.109","volume":"33","author":"S-S Ou-Yang","year":"2012","unstructured":"Ou-Yang S-S, Lu J-Y, Kong X-Q, Liang Z-J, Luo C, Jiang H (2012) Computational drug discovery. Acta Pharmacol Sin 33(9):1131\u20131140","journal-title":"Acta Pharmacol Sin"},{"issue":"2","key":"11356_CR24","doi-asserted-by":"publisher","first-page":"141","DOI":"10.1038\/s41573-023-00832-0","volume":"23","author":"A Tropsha","year":"2024","unstructured":"Tropsha A, Isayev O, Varnek A, Schneider G, Cherkasov A (2024) Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR. Nat Rev Drug Discov 23(2):141\u2013155","journal-title":"Nat Rev Drug Discov"},{"issue":"8","key":"11356_CR25","doi-asserted-by":"publisher","first-page":"3277","DOI":"10.1021\/acs.jmedchem.7b00935","volume":"61","author":"C Kramer","year":"2017","unstructured":"Kramer C, Ting A, Zheng H, Hert J, Schindler T, Stahl M, Robb G, Crawford JJ, Blaney J, Montague S et al (2017) Learning medicinal chemistry absorption, distribution, metabolism, excretion, and toxicity (ADMET) rules from cross-company matched molecular pairs analysis (MMPA) miniperspective. J Med Chem 61(8):3277\u20133292","journal-title":"J Med Chem"},{"key":"11356_CR26","doi-asserted-by":"publisher","first-page":"726","DOI":"10.3389\/fchem.2020.00726","volume":"8","author":"F Wu","year":"2020","unstructured":"Wu F, Zhou Y, Li L, Shen X, Chen G, Wang X, Liang X, Tan M, Huang Z (2020) Computational approaches in preclinical studies on drug discovery and development. Front Chem 8:726","journal-title":"Front Chem"},{"key":"11356_CR27","unstructured":"Foundation, N.S.: RcsbPDB protein data bank. Accessed 2023. https:\/\/www.rcsb.org"},{"issue":"13","key":"11356_CR28","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE (2004) UCSF chimera\u2014a visualization system for exploratory research and analysis. J Comput Chem 25(13):1605\u20131612","journal-title":"J Comput Chem"},{"issue":"2","key":"11356_CR29","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1021\/ci800293n","volume":"49","author":"KE Hevener","year":"2009","unstructured":"Hevener KE, Zhao W, Ball DM, Babaoglu K, Qi J, White SW, Lee RE (2009) Validation of molecular docking programs for virtual screening against dihydropteroate synthase. J Chem Inf Model 49(2):444\u2013460","journal-title":"J Chem Inf Model"},{"key":"11356_CR30","first-page":"1","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open babel: an open chemical toolbox. J Cheminform 3:1\u201314","journal-title":"J Cheminform"},{"issue":"16","key":"11356_CR31","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30(16):2785\u20132791","journal-title":"J Comput Chem"},{"key":"11356_CR32","doi-asserted-by":"crossref","unstructured":"Sithole HM, Van\u00a0Rensburg WJ, Thobye D, Govender K, Crosby C, Colville K, Loots A (2019) Center for high performance computing in South Africa. In: Contemporary high performance computing. CRC Press, pp 423\u2013450","DOI":"10.1201\/9781351036863-17"},{"issue":"6","key":"11356_CR33","first-page":"883","volume":"59","author":"R Price","year":"1998","unstructured":"Price R, Vugt M, Nosten F, Luxemburger C, Brockman A, Phaipun L, Chongsuphajaisiddhi T, White N (1998) Artesunate versus artemether for the treatment of recrudescent multidrug-resistant falciparum malaria. AJTMH 59(6):883\u2013888","journal-title":"AJTMH"},{"key":"11356_CR34","unstructured":"Systemes D (2021) BIOVIA discovery studio visualizer, v21.1.0.20298. Dassault Systemes, San Diego"},{"key":"11356_CR35","unstructured":"Landrum G et al (2023) RDKit: open-source cheminformatics. https:\/\/www.rdkit.org"},{"key":"11356_CR36","unstructured":"The Document Foundation: LibreOffice (2025). Version 24.8, Open-source office suite. https:\/\/www.libreoffice.org\/"},{"issue":"1","key":"11356_CR37","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"L Breiman","year":"2001","unstructured":"Breiman L (2001) Random forests. Mach Learn 45(1):5\u201332. https:\/\/doi.org\/10.1023\/A:1010933404324","journal-title":"Mach Learn"},{"key":"11356_CR38","unstructured":"Grok: Grok. Accessed 2025. https:\/\/grok.com\/"},{"issue":"12","key":"11356_CR39","doi-asserted-by":"publisher","first-page":"2562","DOI":"10.1021\/acs.jcim.5b00654","volume":"55","author":"S Riniker","year":"2015","unstructured":"Riniker S, Landrum GA (2015) Better informed distance geometry: using what we know to improve conformation generation. J Chem Inf Model 55(12):2562\u20132574. https:\/\/doi.org\/10.1021\/acs.jcim.5b00654","journal-title":"J Chem Inf Model"},{"issue":"25","key":"11356_CR40","doi-asserted-by":"publisher","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"AK Rapp\u00e9","year":"1992","unstructured":"Rapp\u00e9 AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. JACS 114(25):10024\u201310035. https:\/\/doi.org\/10.1021\/ja00051a040","journal-title":"JACS"},{"issue":"1","key":"11356_CR41","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small mloecules. Sci Rep 7(1):42717","journal-title":"Sci Rep"},{"key":"11356_CR42","doi-asserted-by":"publisher","first-page":"2999","DOI":"10.1016\/j.matpr.2020.10.055","volume":"49","author":"V Srivastava","year":"2022","unstructured":"Srivastava V, Yadav A, Sarkar P (2022) Molecular docking and ADMET study of bioactive compounds of Glycyrrhiza glabra against main protease of SARS-Cov2. Mater Today Proc 49:2999\u20133007","journal-title":"Mater Today Proc"},{"issue":"4","key":"11356_CR43","first-page":"159","volume":"12","author":"KM Al Azzam","year":"2022","unstructured":"Al Azzam KM, Negim E-S, Aboul-Enein HY (2022) ADME studies of TUG-770 (a GPR-40 inhibitor agonist) for the treatment of type 2 diabetes using SwissaDME predictor: in silico study. J Appl Pharm Sci 12(4):159\u2013169","journal-title":"J Appl Pharm Sci"},{"issue":"9","key":"11356_CR44","doi-asserted-by":"publisher","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","volume":"58","author":"DEV Pires","year":"2015","unstructured":"Pires DEV, Blundell TL, Ascher DB (2015) PKCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem 58(9):4066\u20134072. https:\/\/doi.org\/10.1021\/acs.jmedchem.5b00104","journal-title":"J Med Chem"},{"key":"11356_CR45","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1","author":"MJ Abraham","year":"2015","unstructured":"Abraham MJ, Murtola T, Schulz R, P\u00e1ll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1:19\u201325","journal-title":"SoftwareX"},{"issue":"39","key":"11356_CR46","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I et al (2009) Quantum espresso: a modular and open-source software project for quantum simulations of materials. J Phys: Condens Matter 21(39):395502","journal-title":"J Phys: Condens Matter"},{"issue":"46","key":"11356_CR47","volume":"29","author":"P Giannozzi","year":"2017","unstructured":"Giannozzi P, Andreussi O, Brumme T, Bunau O, Nardelli MB, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M et al (2017) Advanced capabilities for materials modelling with quantum espresso. J Phys: Condens Matter 29(46):465901","journal-title":"J Phys: Condens Matter"},{"issue":"18","key":"11356_CR48","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865","journal-title":"Phys Rev Lett"},{"issue":"15","key":"11356_CR49","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2011","unstructured":"Grimme S, Antony J, Ehrlich S, Krieg H (2011) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D3) for the 94 elements H-PU. J Chem Phys 132(15):154104. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"issue":"27","key":"11356_CR50","doi-asserted-by":"publisher","first-page":"2354","DOI":"10.1002\/jcc.26012","volume":"40","author":"V Choudhary","year":"2019","unstructured":"Choudhary V, Bhatt A, Dash D, Sharma N (2019) DFT calculations on molecular structures, HOMO\u2013LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2-chloridophenylacetohydroxamate complexes. J Comput Chem 40(27):2354\u20132363. https:\/\/doi.org\/10.1002\/jcc.26012","journal-title":"J Comput Chem"},{"issue":"8","key":"11356_CR51","doi-asserted-by":"publisher","first-page":"239","DOI":"10.3390\/i5050239","volume":"5","author":"DC Ghosh","year":"2004","unstructured":"Ghosh DC, Bhattacharyya S (2004) Molecular orbital and density functional study of the formation, charge transfer, bonding and the conformational isomerism of the boron trifluoride (BF3) and ammonia (NH3) donor-acceptor complex. Int J Mol Sci 5(8):239\u2013264","journal-title":"Int J Mol Sci"},{"issue":"5","key":"11356_CR52","doi-asserted-by":"publisher","first-page":"1854","DOI":"10.1021\/ja00005a072","volume":"113","author":"RG Parr","year":"1991","unstructured":"Parr RG, Chattaraj PK (1991) Principle of maximum hardness. J Am Chem Soc 113(5):1854\u20131855. https:\/\/doi.org\/10.1021\/ja00005a072","journal-title":"J Am Chem Soc"},{"issue":"5","key":"11356_CR53","doi-asserted-by":"publisher","first-page":"1855","DOI":"10.1021\/ja00005a073","volume":"113","author":"PK Chattaraj","year":"1991","unstructured":"Chattaraj PK, Lee H, Parr RG (1991) HSAB principle. J Am Chem Soc 113(5):1855\u20131856. https:\/\/doi.org\/10.1021\/ja00005a073","journal-title":"J Am Chem Soc"},{"issue":"43","key":"11356_CR54","doi-asserted-by":"publisher","first-page":"11116","DOI":"10.1021\/jp0760758","volume":"111","author":"PK Chattaraj","year":"2007","unstructured":"Chattaraj PK, Giri S (2007) Stability, reactivity, and aromaticity of compounds of a multivalent superatom. J Phys Chem A 111(43):11116\u201311121. https:\/\/doi.org\/10.1021\/jp0760758","journal-title":"J Phys Chem A"},{"issue":"6","key":"11356_CR55","doi-asserted-by":"publisher","first-page":"2195","DOI":"10.1007\/s11224-022-02048-1","volume":"33","author":"D SaloniKumari","year":"2022","unstructured":"SaloniKumari D, Ranjan P, Chakraborty T (2022) A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory. Struct Chem 33(6):2195\u20132204. https:\/\/doi.org\/10.1007\/s11224-022-02048-1","journal-title":"Struct Chem"},{"key":"11356_CR56","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1016\/j.saa.2014.08.039","volume":"137","author":"S Xavier","year":"2015","unstructured":"Xavier S, Periandy S, Ramalingam S (2015) NBO, conformational, NLO, HOMO-LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods. Spectrochim Acta A Mol Biomol Spectrosc 137:306\u2013320. https:\/\/doi.org\/10.1016\/j.saa.2014.08.039","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"issue":"12","key":"11356_CR57","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.95.125309","volume":"95","author":"Y Kumagai","year":"2017","unstructured":"Kumagai Y, Butler KT, Walsh A, Oba F (2017) Theory of ionization potentials of nonmetallic solids. Phys Rev B 95(12):125309","journal-title":"Phys Rev B"},{"issue":"3","key":"11356_CR58","doi-asserted-by":"publisher","first-page":"1271","DOI":"10.1007\/s11030-022-10486-6","volume":"27","author":"P Ranjan","year":"2023","unstructured":"Ranjan P, Chakraborty B, Chakraborty T (2023) A systematic computational study of acridine derivatives through conceptual density functional theory. Mol Divers 27(3):1271\u20131283. https:\/\/doi.org\/10.1007\/s11030-022-10486-6","journal-title":"Mol Divers"},{"issue":"11","key":"11356_CR59","doi-asserted-by":"publisher","first-page":"3922","DOI":"10.3390\/ijms21113922","volume":"21","author":"M Hagar","year":"2020","unstructured":"Hagar M, Ahmed HA, Aljohani G, Alhaddad OA (2020) Investigation of some antiviral N-heterocycles as COVID 19 drug: molecular docking and DFT calculations. Int J Mol Sci 21(11):3922. https:\/\/doi.org\/10.3390\/ijms21113922","journal-title":"Int J Mol Sci"},{"issue":"25","key":"11356_CR60","doi-asserted-by":"publisher","first-page":"4973","DOI":"10.1021\/jp034707u","volume":"107","author":"PK Chattaraj","year":"2003","unstructured":"Chattaraj PK, Maiti B, Sarkar U (2003) Philicity: a unified treatment of chemical reactivity and selectivity. J Phys Chem A 107(25):4973\u20134975. https:\/\/doi.org\/10.1021\/jp034707u","journal-title":"J Phys Chem A"},{"key":"11356_CR61","doi-asserted-by":"publisher","first-page":"2065","DOI":"10.1021\/cr040109f","volume":"106","author":"P Chattaraj","year":"2006","unstructured":"Chattaraj P, Sarkar U, Roy D (2006) Electrophilicity index. Chem Rev 106:2065\u201391. https:\/\/doi.org\/10.1021\/cr040109f","journal-title":"Chem Rev"},{"issue":"1","key":"11356_CR62","doi-asserted-by":"publisher","first-page":"70","DOI":"10.1002\/pro.3943","volume":"30","author":"EF Pettersen","year":"2021","unstructured":"Pettersen EF, Goddard TD, Huang CC, Meng EC, Couch GS, Croll TI, Morris JH, Ferrin TE (2021) UCSF ChimeraX: structure visualization for researchers, educators, and developers. Protein Sci 30(1):70\u201382","journal-title":"Protein Sci"},{"key":"11356_CR63","doi-asserted-by":"crossref","unstructured":"Bajusz D, R\u00e1cz A, H\u00e9berger K (2015) Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? J Cheminform 7(1):20","DOI":"10.1186\/s13321-015-0069-3"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11356-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-025-11356-7","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11356-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T11:33:54Z","timestamp":1779536034000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-025-11356-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,17]]},"references-count":63,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2026,6]]}},"alternative-id":["11356"],"URL":"https:\/\/doi.org\/10.1007\/s11030-025-11356-7","relation":{},"ISSN":["1573-501X"],"issn-type":[{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,9,17]]},"assertion":[{"value":"7 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 September 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 September 2025","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 conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"Not applicable.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"Not applicable.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval and consent to participate"}}]}}