{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T02:00:26Z","timestamp":1791252026836,"version":"4.1.0"},"reference-count":69,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2025,8,26]],"date-time":"2025-08-26T00:00:00Z","timestamp":1756166400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,8,26]],"date-time":"2025-08-26T00:00:00Z","timestamp":1756166400000},"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":["J Mol Model"],"published-print":{"date-parts":[[2025,9]]},"DOI":"10.1007\/s00894-025-06483-9","type":"journal-article","created":{"date-parts":[[2025,8,26]],"date-time":"2025-08-26T09:14:50Z","timestamp":1756199690000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["A comprehensive DFT study on piroxicam transition metal complexes (Mn, Fe, Co, Ni, and Zn): implications for computational drug design"],"prefix":"10.1007","volume":"31","author":[{"given":"Riaz","family":"Maira","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Azam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed","family":"Irfan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad Asim Raza","family":"Basra","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,8,26]]},"reference":[{"issue":"12","key":"6483_CR1","doi-asserted-by":"crossref","first-page":"14126","DOI":"10.3390\/molecules171214126","volume":"17","author":"AS De Miranda","year":"2012","unstructured":"De Miranda AS et al (2012) Design, synthesis, antinociceptive and anti-inflammatory activities of novel piroxicam analogues. Molecules 17(12):14126\u201314145","journal-title":"Molecules"},{"issue":"3","key":"6483_CR2","doi-asserted-by":"crossref","first-page":"260","DOI":"10.4062\/biomolther.2014.037","volume":"22","author":"CW Park","year":"2014","unstructured":"Park CW et al (2014) Comparison of piroxicam pharmacokinetics and anti-inflammatory effect in rats after intra-articular and intramuscular administration. Biomol Ther 22(3):260","journal-title":"Biomol Ther"},{"issue":"19","key":"6483_CR3","doi-asserted-by":"crossref","first-page":"2415","DOI":"10.2174\/09298673113209990115","volume":"20","author":"C Scarpignato","year":"2013","unstructured":"Scarpignato C (2013) Piroxicam-\u03b2-cyclodextrin: a GI safer piroxicam. Curr Med Chem 20(19):2415\u20132437","journal-title":"Curr Med Chem"},{"issue":"12","key":"6483_CR4","doi-asserted-by":"crossref","first-page":"1171","DOI":"10.1021\/jm00294a008","volume":"14","author":"JG Lombardino","year":"1971","unstructured":"Lombardino JG, Wiseman EH, McLamore W (1971) Synthesis and antiinflammatory activity of some 3-carboxamides of 2-alkyl-4-hydroxy-2H-1, 2-benzothiazine 1, 1-dioxide. J Med Chem 14(12):1171\u20131175","journal-title":"J Med Chem"},{"issue":"12","key":"6483_CR5","first-page":"4671","volume":"63","author":"W El-Shwiniy","year":"2020","unstructured":"El-Shwiniy W et al (2020) Preparation, characterization, in vitro cell cytotoxicity and biological studies of Pd (II), Ag (I), Pt (IV) and Hg (II) piroxicam anti-inflammatory drug complexes. Egypt J Chem 63(12):4671\u20134680","journal-title":"Egypt J Chem"},{"issue":"2","key":"6483_CR6","doi-asserted-by":"crossref","DOI":"10.1002\/ddr.22156","volume":"85","author":"AM Soliman","year":"2024","unstructured":"Soliman AM et al (2024) Synthesis, characterization, molecular modeling studies, and biological evaluation of metal piroxicam complexes (M= Ni (II), Pt (IV), Pd (II), Ag (I)) as antibacterial and anticancer agents. Drug Dev Res 85(2):e22156","journal-title":"Drug Dev Res"},{"issue":"20","key":"6483_CR7","doi-asserted-by":"crossref","first-page":"4893","DOI":"10.1002\/chem.201700263","volume":"23","author":"F Aman","year":"2017","unstructured":"Aman F et al (2017) Anti-inflammatory oxicams as multi-donor ligand systems: pH-and solvent-dependent coordination modes of meloxicam and piroxicam to Ru and Os. Chem Eur J 23(20):4893\u20134902","journal-title":"Chem Eur J"},{"key":"6483_CR8","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.132256","volume":"1254","author":"MM Samra","year":"2022","unstructured":"Samra MM et al (2022) Synthesis, characterization, docking and biological studies of M (II)(M= Mg, Ca, Sr) piroxicam complexes. J Mol Struct 1254:132256","journal-title":"J Mol Struct"},{"key":"6483_CR9","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2023.114346","volume":"1230","author":"N Maha","year":"2023","unstructured":"Maha N et al (2023) Insights into the geometrical parameters, charge distribution, and reactivity of Ca, Mg, Sr, and Bi complexes of piroxicam and meloxicam: a quantum chemical study. Comput Theor Chem 1230:114346","journal-title":"Comput Theor Chem"},{"key":"6483_CR10","doi-asserted-by":"crossref","unstructured":"Sadia A et al (2022) Calcium complexes of oxicams: new dimensions in rheumatoid arthritis treatment. Future Med Chem 14(23):1771\u20131788","DOI":"10.4155\/fmc-2022-0032"},{"issue":"9","key":"6483_CR11","volume":"10","author":"R Maira","year":"2025","unstructured":"Maira R et al (2025) Theoretical exploration of ternary tenoxicam-alanine-metal complexes: an innovative avenue toward potential drug design. ChemSelect 10(9):e202405194","journal-title":"ChemSelect"},{"issue":"29","key":"6483_CR12","volume":"8","author":"N Maha","year":"2023","unstructured":"Maha N et al (2023) Comprehensive biological, photodegradation, density functional theory, and docking exploration of Zn (II) and Mn (II) complexes of piroxicam. ChemSelect 8(29):e202301269","journal-title":"ChemSelect"},{"issue":"6","key":"6483_CR13","doi-asserted-by":"crossref","first-page":"7105","DOI":"10.1007\/s13369-021-06521-7","volume":"47","author":"MM Samra","year":"2022","unstructured":"Samra MM et al (2022) Synthesis, spectroscopic and biological investigation of a new Ca (II) complex of meloxicam as potential COX-2 inhibitor. Arab J Sci Eng 47(6):7105\u20137122","journal-title":"Arab J Sci Eng"},{"issue":"6","key":"6483_CR14","doi-asserted-by":"crossref","DOI":"10.1002\/qua.70021","volume":"125","author":"R Maira","year":"2025","unstructured":"Maira R et al (2025) Theoretical exploration of Co and Ln piroxicam complexes (Ln= La and Pr), a quest for efficient and safe therapeutic agents. Int J Quantum Chem 125(6):e70021","journal-title":"Int J Quantum Chem"},{"key":"6483_CR15","first-page":"1659","volume":"66","author":"S Nita","year":"2015","unstructured":"Nita S et al (2015) Synthesis, physico-chemical and toxicological characterization of new complexes of lanthanides (III) with ampiroxicam and lornoxicam. Rev Chim 66:1659\u20131662","journal-title":"Rev Chim"},{"key":"6483_CR16","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.116541","volume":"337","author":"M Hegazy","year":"2021","unstructured":"Hegazy M et al (2021) Chemical, electrochemical, theoretical (DFT & MEP), thermodynamics and surface morphology studies of carbon steel during gas and oil production using three novel di-cationic amphiphiles as corrosion inhibitors in acidic medium. J Mol Liq 337:116541","journal-title":"J Mol Liq"},{"key":"6483_CR17","doi-asserted-by":"publisher","DOI":"10.59324\/ejtas.2024.2(4).72","author":"E Romano","year":"2024","unstructured":"Romano E et al (2024) Structural and vibrational study of species derived from non-steroidal anti-inflammatory agent piroxicam using DFT and harmonic force fields calculations. European Journal of Theoretical and Applied Sciences. https:\/\/doi.org\/10.59324\/ejtas.2024.2(4).72","journal-title":"Eur J Theor Appl Sci"},{"issue":"14","key":"6483_CR18","doi-asserted-by":"crossref","first-page":"9948","DOI":"10.1021\/acsomega.1c00997","volume":"6","author":"RP Joshi","year":"2021","unstructured":"Joshi RP et al (2021) Quantum mechanical methods predict accurate thermodynamics of biochemical reactions. ACS Omega 6(14):9948\u20139959","journal-title":"ACS Omega"},{"key":"6483_CR19","doi-asserted-by":"crossref","unstructured":"Lewars EG (2024) An outline of what computational chemistry is all about. Springer pp 1\u20139","DOI":"10.1007\/978-3-031-51443-2_1"},{"issue":"W1","key":"6483_CR20","doi-asserted-by":"crossref","first-page":"W422","DOI":"10.1093\/nar\/gkae236","volume":"52","author":"L Fu","year":"2024","unstructured":"Fu L et al (2024) ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support. Nucleic Acids Res 52(W1):W422\u2013W431","journal-title":"Nucleic Acids Res"},{"issue":"13","key":"6483_CR21","doi-asserted-by":"crossref","first-page":"3141","DOI":"10.1016\/j.saa.2004.01.035","volume":"60","author":"GG Mohamed","year":"2004","unstructured":"Mohamed GG, El-Gamel NE (2004) Synthesis, investigation and spectroscopic characterization of piroxicam ternary complexes of Fe (II), Fe (III), Co (II), Ni (II), Cu (II) and Zn (II) with glycine and dl-phenylalanine. Spectrochim Acta A Mol Biomol Spectrosc 60(13):3141\u20133154","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"issue":"44","key":"6483_CR22","doi-asserted-by":"crossref","first-page":"9498","DOI":"10.1021\/acs.jpca.9b02340","volume":"123","author":"S Mirzaei","year":"2019","unstructured":"Mirzaei S, Ivanov MV, Timerghazin QK (2019) Improving performance of the SMD solvation model: bondi radii improve predicted aqueous solvation free energies of ions and p K a values of thiols. J Phys Chem A 123(44):9498\u20139504","journal-title":"J Phys Chem A"},{"issue":"11","key":"6483_CR23","first-page":"2055","volume":"27","author":"EL Miguel","year":"2016","unstructured":"Miguel EL et al (2016) How accurate is the SMD model for predicting free energy barriers for nucleophilic substitution reactions in polar protic and dipolar aprotic solvents? J Braz Chem Soc 27(11):2055\u20132061","journal-title":"J Braz Chem Soc"},{"issue":"1","key":"6483_CR24","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1103\/RevModPhys.34.80","volume":"34","author":"P-O L\u00f6wdin","year":"1962","unstructured":"L\u00f6wdin P-O (1962) Exchange, correlation, and spin effects in molecular and solid-state theory. Rev Mod Phys 34(1):80","journal-title":"Rev Mod Phys"},{"issue":"5","key":"6483_CR25","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33(5):580\u2013592","journal-title":"J Comput Chem"},{"key":"6483_CR26","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1166\/rits.2015.1029","volume":"3","author":"O Prasad","year":"2015","unstructured":"Prasad O (2015) Investigations on molecular structure, electronic properties, NLO properties, HOMO\u2013LUMO analysis and comparison of drug-likeness of triazolothiadiazole derivatives by quantum methods and QSAR analysis. Rev Theor Sci 3:1\u201310","journal-title":"Rev Theor Sci"},{"key":"6483_CR27","unstructured":"Herr\u00e1ez A (2008) How to use Jmol to study and present molecular structures. vol 1. Lulu.com"},{"key":"6483_CR28","unstructured":"Ochterski JW (2000) Thermochemistry in gaussian. Gaussian Inc 1(1-19)"},{"key":"6483_CR29","volume":"1200","author":"T Lu","year":"2021","unstructured":"Lu T, Chen Q (2021) Shermo: a general code for calculating molecular thermochemistry properties. Comput Theor Chem 1200:113249","journal-title":"Comput Theor Chem"},{"key":"6483_CR30","volume":"190","author":"T-S Yun","year":"2025","unstructured":"Yun T-S et al (2025) Increased cellular uptake and proteasome inhibition of carfilzomib through the optimized self-nanoemulsifying drug delivery system. Biomed Pharmacother 190:118368","journal-title":"Biomed Pharmacother"},{"key":"6483_CR31","unstructured":"Jiang B et al (2021) Synthesis and preliminary biological evaluation of naproxen-probenecid conjugate for central nervous system (CNS) delivery. Pakistan J Pharm Sci 34(6)"},{"issue":"10","key":"6483_CR32","doi-asserted-by":"crossref","first-page":"1313","DOI":"10.1080\/00498250802446286","volume":"38","author":"R Stringer","year":"2008","unstructured":"Stringer R, Nicklin P, Houston J (2008) Reliability of human cryopreserved hepatocytes and liver microsomes as in vitro systems to predict metabolic clearance. Xenobiotica 38(10):1313\u20131329","journal-title":"Xenobiotica"},{"issue":"2","key":"6483_CR33","doi-asserted-by":"crossref","first-page":"16","DOI":"10.3390\/cosmetics3020016","volume":"3","author":"J Jaworska","year":"2016","unstructured":"Jaworska J (2016) Integrated testing strategies for skin sensitization hazard and potency assessment\u2014state of the art and challenges. Cosmet 3(2):16","journal-title":"Cosmet"},{"issue":"3","key":"6483_CR34","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1007\/s10847-017-0759-8","volume":"89","author":"M Payehghadr","year":"2017","unstructured":"Payehghadr M, Hashemi SE (2017) Solvent effect on complexation reactions. J Incl Phenom Macrocycl Chem 89(3):253\u2013271","journal-title":"J Incl Phenom Macrocycl Chem"},{"key":"6483_CR35","doi-asserted-by":"crossref","first-page":"653","DOI":"10.3891\/acta.chem.scand.44-0653","volume":"44","author":"M Sandstr\u00f6m","year":"1990","unstructured":"Sandstr\u00f6m M, Persson\u00ba I, Persson P (1990) A study of solvent electron-pair donor ability and Lewis basicity. Acta Chem Scand 44:653\u2013675","journal-title":"Acta Chem Scand"},{"issue":"3","key":"6483_CR36","doi-asserted-by":"crossref","first-page":"1352","DOI":"10.1021\/acs.jcim.9b01005","volume":"60","author":"MC Barrera","year":"2020","unstructured":"Barrera MC, Jorge M (2020) A polarization-consistent model for alcohols to predict solvation free energies. J Chem Inf Model 60(3):1352\u20131367","journal-title":"J Chem Inf Model"},{"key":"6483_CR37","doi-asserted-by":"crossref","first-page":"687","DOI":"10.1134\/S0036023618050212","volume":"63","author":"M Volkova","year":"2018","unstructured":"Volkova M et al (2018) Effect of the composition of ethanol\u2013DMSO solvents on the stability of silver (I) complexes with 18-crown-6. Russ J Inorg Chem 63:687\u2013690","journal-title":"Russ J Inorg Chem"},{"key":"6483_CR38","doi-asserted-by":"publisher","DOI":"10.1063\/5.0046193","author":"V Rozsa","year":"2021","unstructured":"Rozsa V, Galli G (2021) Solvation of simple ions in water at extreme conditions. J Chem Phys. https:\/\/doi.org\/10.1063\/5.0046193","journal-title":"J Chem Phys"},{"issue":"6","key":"6483_CR39","doi-asserted-by":"crossref","first-page":"600","DOI":"10.1515\/zna-1984-0615","volume":"39","author":"S Janardhanan","year":"1984","unstructured":"Janardhanan S, Kalidas C (1984) Preferential solvation of silver (I) bromate in methanol-dimethylsulfoxide mixtures. Z Naturforsch A 39(6):600\u2013602","journal-title":"Z Naturforsch A"},{"issue":"27","key":"6483_CR40","doi-asserted-by":"crossref","first-page":"35537","DOI":"10.1007\/s11356-021-14485-2","volume":"28","author":"M Zhang","year":"2021","unstructured":"Zhang M et al (2021) Insights into the relationships between physicochemical properties, solvent performance, and applications of deep eutectic solvents. Environ Sci Pollut Res 28(27):35537\u201335563","journal-title":"Environ Sci Pollut Res"},{"issue":"6","key":"6483_CR41","doi-asserted-by":"crossref","first-page":"640","DOI":"10.1063\/1674-0068\/27\/06\/640-646","volume":"27","author":"B Wang","year":"2014","unstructured":"Wang B et al (2014) Density functional theory calculations on Ni\u2014ligand bond dissociation enthalpies. Chin J Chem Phys 27(6):640\u2013646","journal-title":"Chin J Chem Phys"},{"issue":"10","key":"6483_CR42","doi-asserted-by":"crossref","DOI":"10.3390\/inorganics12100267","volume":"12","author":"KK Dutta","year":"2024","unstructured":"Dutta KK et al (2024) Unusual metal\u2013organic multicomponent Ni (II) and mononuclear Zn (II) compounds involving pyridine dicarboxylates: supramolecular assemblies and theoretical studies. Inorganics 12(10):267","journal-title":"Inorganics"},{"issue":"21","key":"6483_CR43","doi-asserted-by":"crossref","first-page":"5958","DOI":"10.1039\/c1cc10935a","volume":"47","author":"C-P Li","year":"2011","unstructured":"Li C-P, Du M (2011) Role of solvents in coordination supramolecular systems. Chem Commun 47(21):5958\u20135972","journal-title":"Chem Commun"},{"issue":"11","key":"6483_CR44","doi-asserted-by":"crossref","first-page":"4959","DOI":"10.1021\/ct500618w","volume":"10","author":"G D\u2019Avino","year":"2014","unstructured":"D\u2019Avino G et al (2014) Electronic polarization in organic crystals: a comparative study of induced dipoles and intramolecular charge redistribution schemes. J Chem Theory Comput 10(11):4959\u20134971","journal-title":"J Chem Theory Comput"},{"key":"6483_CR45","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.comptc.2013.02.020","volume":"1012","author":"M Targema","year":"2013","unstructured":"Targema M, Obi-Egbedi NO, Adeoye MD (2013) Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives. Comput Theor Chem 1012:47\u201353","journal-title":"Comput Theor Chem"},{"issue":"6","key":"6483_CR46","doi-asserted-by":"crossref","first-page":"2895","DOI":"10.1021\/acs.jctc.8b00272","volume":"14","author":"CH Tse","year":"2018","unstructured":"Tse CH et al (2018) Link between membrane composition and permeability to drugs. J Chem Theory Comput 14(6):2895\u20132909","journal-title":"J Chem Theory Comput"},{"issue":"7","key":"6483_CR47","first-page":"385","volume":"98","author":"S Malan","year":"2002","unstructured":"Malan S, Chetty D, Du Plessis J (2002) Physicochemical properties of drugs and membrane permeability. South Afr J Sci 98(7):385\u2013391","journal-title":"South Afr J Sci"},{"key":"6483_CR48","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1016\/j.saa.2013.10.048","volume":"121","author":"GA El-Reash","year":"2014","unstructured":"El-Reash GA, El-Gammal O, Radwan A (2014) Molecular structure and biological studies on Cr (III), Mn (II) and Fe (III) complexes of heterocyclic carbohydrazone ligand. Spectrochim Acta A Mol Biomol Spectrosc 121:259\u2013267","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"issue":"1","key":"6483_CR49","doi-asserted-by":"crossref","first-page":"332","DOI":"10.1016\/j.saa.2011.07.057","volume":"82","author":"M Arivazhagan","year":"2011","unstructured":"Arivazhagan M, Prabhakaran S, Gayathri R (2011) Molecular structure, vibrational spectroscopic, first hyperpolarizability, NBO and HOMO, LUMO studies of P-iodobenzene sulfonyl chloride. Spectrochim Acta A Mol Biomol Spectrosc 82(1):332\u2013339","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"issue":"11","key":"6483_CR50","doi-asserted-by":"crossref","first-page":"2632","DOI":"10.1021\/acs.jpclett.2c00499","volume":"13","author":"X Wu","year":"2022","unstructured":"Wu X et al (2022) High-stability light-element magnetic superatoms determined by Hund\u2019s rule. J Phys Chem Lett 13(11):2632\u20132637","journal-title":"J Phys Chem Lett"},{"issue":"2","key":"6483_CR51","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1007\/BF00554339","volume":"36","author":"DW Clack","year":"1974","unstructured":"Clack DW, Smith W (1974) Molecular orbital calculations on transition metal complexes. Part IX: high spin-low spin crossover in d 5 systems. Theor Chim Acta 36(2):87\u201392","journal-title":"Theor Chim Acta"},{"key":"6483_CR52","doi-asserted-by":"crossref","DOI":"10.1016\/j.chphi.2023.100393","volume":"7","author":"M Amalanathan","year":"2023","unstructured":"Amalanathan M et al (2023) Identification of interaction of 1, 2, 3, 6-tetrahydro-2, 6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications. Chemical Physics Impact 7:100393","journal-title":"Chemical Physics Impact"},{"issue":"2","key":"6483_CR53","doi-asserted-by":"crossref","first-page":"70","DOI":"10.4314\/sljbr.v3i2.71806","volume":"3","author":"PK Suresh","year":"2011","unstructured":"Suresh PK, Paul SD (2011) Ion-paired drug delivery: an avenue for bioavailability improvement. Sierra Leone Journal of Biomedical Research 3(2):70\u201376","journal-title":"Sierra Leone Journal of Biomedical Research"},{"issue":"6","key":"6483_CR54","doi-asserted-by":"crossref","DOI":"10.3390\/pharmaceutics13060909","volume":"13","author":"M Cristofoli","year":"2021","unstructured":"Cristofoli M et al (2021) Ion pairs for transdermal and dermal drug delivery: a review. Pharmaceutics 13(6):909","journal-title":"Pharmaceutics"},{"key":"6483_CR55","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemolab.2021.104384","volume":"217","author":"L Wang","year":"2021","unstructured":"Wang L et al (2021) Quantum chemical descriptors in quantitative structure\u2013activity relationship models and their applications. Chemometr Intell Lab Syst 217:104384","journal-title":"Chemometr Intell Lab Syst"},{"issue":"2","key":"6483_CR56","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1021\/tx2003257","volume":"25","author":"RM LoPachin","year":"2012","unstructured":"LoPachin RM et al (2012) Application of the hard and soft, acids and bases (HSAB) theory to toxicant\u2013target interactions. Chem Res Toxicol 25(2):239\u2013251","journal-title":"Chem Res Toxicol"},{"key":"6483_CR57","volume":"1263","author":"M Choudhary","year":"2022","unstructured":"Choudhary M (2022) Design, synthesis and characterization of novel Ni (II) and Cu (II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus. J Mol Struct 1263:133114","journal-title":"J Mol Struct"},{"key":"6483_CR58","doi-asserted-by":"crossref","DOI":"10.1016\/j.rechem.2021.100111","volume":"3","author":"H Muslu","year":"2021","unstructured":"Muslu H et al (2021) Synthesis, characterization, anti-inflammatory evaluation, molecular docking and density functional theory studies of metal based drug candidate molecules of tenoxicam. Results Chem 3:100111","journal-title":"Results Chem"},{"key":"6483_CR59","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1007\/s11030-005-9009-x","volume":"10","author":"D Roy","year":"2006","unstructured":"Roy D et al (2006) Analyzing toxicity through electrophilicity. Mol Divers 10:119\u2013131","journal-title":"Mol Divers"},{"key":"6483_CR60","doi-asserted-by":"crossref","unstructured":"Reichardt C, Welton T (2010) Solvents and solvent effects in organic chemistry. Wiley","DOI":"10.1002\/9783527632220"},{"issue":"24","key":"6483_CR61","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/20\/24\/244114","volume":"20","author":"P Kumar","year":"2008","unstructured":"Kumar P, Franzese G, Stanley HE (2008) Dynamics and thermodynamics of water. J Phys Condens Matter 20(24):244114","journal-title":"J Phys Condens Matter"},{"key":"6483_CR62","doi-asserted-by":"publisher","DOI":"10.1007\/s43994-024-00128-y","author":"A-bH Mekky","year":"2024","unstructured":"Mekky A-bH (2024) Thermodynamics analysis of acetaminophen and its metabolites using density functional theory. Journal of Umm Al-Qura University for Applied Sciences. https:\/\/doi.org\/10.1007\/s43994-024-00128-y","journal-title":"Journal of Umm Al-Qura University for Applied Sciences"},{"issue":"6","key":"6483_CR63","doi-asserted-by":"crossref","first-page":"B110","DOI":"10.1115\/1.1421125","volume":"54","author":"JB Ott","year":"2001","unstructured":"Ott JB, Boerio-Goates J, Beasley D (2001) Chemical thermodynamics: principles and applications. Appl Mech Rev 54(6):B110\u2013B110","journal-title":"Appl Mech Rev"},{"issue":"2","key":"6483_CR64","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1039\/C8RE00226F","volume":"4","author":"JJ Varghese","year":"2019","unstructured":"Varghese JJ, Mushrif SH (2019) Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review. React Chem Eng 4(2):165\u2013206","journal-title":"React Chem Eng"},{"key":"6483_CR65","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1007\/BF00657334","volume":"18","author":"J Spencer","year":"1989","unstructured":"Spencer J et al (1989) Solvent effects on the thermodynamics of the formation of hydrogen bonded complexes of m-cresol III. J Solution Chem 18:471\u2013480","journal-title":"J Solution Chem"},{"key":"6483_CR66","volume":"1306","author":"US Ali","year":"2024","unstructured":"Ali US et al (2024) Structure elucidation single X-ray crystal diffraction studies, Hirshfeld surface analysis, DFT and antibacterial studies of 1, 2-benzothiazine metal complexes. J Mol Struct 1306:137824","journal-title":"J Mol Struct"},{"issue":"16","key":"6483_CR67","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1002\/jcc.23608","volume":"35","author":"CF Matta","year":"2014","unstructured":"Matta CF (2014) Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential. J Comput Chem 35(16):1165\u20131198","journal-title":"J Comput Chem"},{"key":"6483_CR68","doi-asserted-by":"crossref","unstructured":"Fuller J III et al (2019) Charge density in enzyme active site as a descriptor of electrostatic preorganization. J Chem Inf Model 59(5):2367\u20132373","DOI":"10.1021\/acs.jcim.8b00958"},{"issue":"11","key":"6483_CR69","doi-asserted-by":"crossref","DOI":"10.1002\/qua.25909","volume":"119","author":"A Hamid","year":"2019","unstructured":"Hamid A, Roy RK (2019) Solvent effect on stabilization energy: an approach based on density functional reactivity theory. Int J Quantum Chem 119(11):e25909","journal-title":"Int J Quantum Chem"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06483-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-025-06483-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06483-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T08:41:46Z","timestamp":1758098506000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-025-06483-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8,26]]},"references-count":69,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2025,9]]}},"alternative-id":["6483"],"URL":"https:\/\/doi.org\/10.1007\/s00894-025-06483-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,8,26]]},"assertion":[{"value":"2 July 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 August 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"26 August 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 competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"257"}}