{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T11:07:22Z","timestamp":1764673642851,"version":"3.46.0"},"reference-count":69,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T00:00:00Z","timestamp":1743120000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,3,28]],"date-time":"2025-03-28T00:00:00Z","timestamp":1743120000000},"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 Fluoresc"],"DOI":"10.1007\/s10895-025-04274-2","type":"journal-article","created":{"date-parts":[[2025,3,31]],"date-time":"2025-03-31T01:13:18Z","timestamp":1743383598000},"page":"9731-9746","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent"],"prefix":"10.1007","volume":"35","author":[{"given":"S.","family":"Chandrasekhar","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"B. S.","family":"Prathibha","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S.","family":"Bindu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. S.","family":"Raghu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. K.","family":"Prashanth","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"K. Yogesh","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fahd","family":"Alharethy","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Byong-Hun","family":"Jeon","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,3,28]]},"reference":[{"key":"4274_CR1","doi-asserted-by":"publisher","first-page":"132831","DOI":"10.1016\/j.molstruc.2022.132831","volume":"1260","author":"W Qu","year":"2022","unstructured":"Qu W, Gao Z, Fan X, Tian X, Wang H, Wei B (2022) Organic fluorescent compounds with twisted D-\u03c0-A molecular structure and acidochromic properties. J Mol Struct 1260:132831","journal-title":"J Mol Struct"},{"key":"4274_CR2","doi-asserted-by":"publisher","first-page":"2115","DOI":"10.1021\/acs.accounts.6b00292","volume":"49","author":"H Zhu","year":"2016","unstructured":"Zhu H, Fan J, Du J, Peng X (2016) Fluorescent probes for sensing and imaging within specific cellular organelles. Acc Chem Res 49:2115\u20132126","journal-title":"Acc Chem Res"},{"key":"4274_CR3","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/j.chempr.2017.11.006","volume":"4","author":"XP He","year":"2018","unstructured":"He XP, Tian H (2018) Lightening up membrane receptors with fluorescent molecular probes and supramolecular materials. Chem 4:246\u2013268","journal-title":"Chem"},{"key":"4274_CR4","doi-asserted-by":"publisher","first-page":"39542","DOI":"10.1039\/D0RA07716J","volume":"10","author":"A Tigreros","year":"2020","unstructured":"Tigreros A, Aranzazu SL, Bravo NF, Zapata-Rivera J, Portilla J (2020) Pyrazolo[1,5-a] pyrimidines-based fluorophores: a comprehensive theoretical-experimental study. RSC Adv 10:39542\u201339552","journal-title":"RSC Adv"},{"key":"4274_CR5","doi-asserted-by":"publisher","first-page":"370","DOI":"10.1002\/ardp.201300289","volume":"347","author":"M Madaiah","year":"2014","unstructured":"Madaiah M, Prashanth MK, Revanasiddappa HD, Veeresh B (2014) Synthesis and Pharmacological evaluation of novel 1\u2032-[2-(difluoromethoxy) benzyl]-2\u2032H,5\u2032H-spiro [8-azabicyclo[3.2.1]octane-3,4\u2032-imidazolidine]-2\u2032,5\u2032-diones and their derivatives. Arch Pharm 347:370\u2013380","journal-title":"Arch Pharm"},{"key":"4274_CR6","doi-asserted-by":"publisher","first-page":"2046","DOI":"10.1002\/jhet.3585","volume":"56","author":"MS Raghu","year":"2019","unstructured":"Raghu MS, Pradeep Kumar CB, Yogesh Kumar K, Prashanth MK, Jayanna BK (2019) Synthesis, characterization, and biological evaluation of novel 3-(4-Chlorophenyl)-2-(substituted)quinazolin-4(3H)-one derivatives as Multi-target Anti-inflammatory agents. J Heterocycl Chem 56:2046\u20132051","journal-title":"J Heterocycl Chem"},{"key":"4274_CR7","doi-asserted-by":"publisher","first-page":"138223","DOI":"10.1016\/j.molstruc.2024.138223","volume":"1309","author":"G Sivaiah","year":"2024","unstructured":"Sivaiah G, Raghu MS, Benaka Prasad SB, Anusuya AM, Kumar KY, Alharethy F, Prashanth MK (2024) Jeon. Synthesis, biological evaluation and molecular Docking studies of new pyrimidine derivatives as potent dual EGFR\/HDAC inhibitors. J Mol Struct 1309:138223","journal-title":"J Mol Struct"},{"key":"4274_CR8","doi-asserted-by":"publisher","first-page":"5976","DOI":"10.1080\/10406638.2022.2108852","volume":"43","author":"KB Badiger","year":"2022","unstructured":"Badiger KB, Kamanna K (2022) Green method synthesis of Pyrano[2,3-d]Pyrimidine derivatives: antimicrobial and electrochemical behavior studies. Polycycl Aromat Compd 43:5976\u20135995","journal-title":"Polycycl Aromat Compd"},{"key":"4274_CR9","doi-asserted-by":"publisher","first-page":"1077","DOI":"10.1080\/10406638.2019.1653941","volume":"41","author":"EH El-Sayed","year":"2019","unstructured":"El-Sayed EH, Mohamed KS (2019) Synthesis and Anti-inflammatory evaluation of some new pyrazole, pyrimidine, Pyrazolo[1,5-a]Pyrimidine, Imidazo[1,2-b]Pyrazole and Pyrazolo[5,1-b]Quinazoline derivatives containing Indane moiety. Polycycl Aromat Compd 41:1077\u20131093","journal-title":"Polycycl Aromat Compd"},{"key":"4274_CR10","doi-asserted-by":"publisher","first-page":"7187","DOI":"10.1080\/10406638.2021.1998144","volume":"42","author":"M Al-Ghorbani","year":"2021","unstructured":"Al-Ghorbani M, Gouda MA, Baashen M, Ranganatha VL (2021) Pyrimidine-Piperazine hybrids; recent synthesis and biological activities. Polycycl Aromat Compd 42:7187\u20137216","journal-title":"Polycycl Aromat Compd"},{"key":"4274_CR11","doi-asserted-by":"publisher","first-page":"5160","DOI":"10.1080\/10406638.2021.1924803","volume":"42","author":"Y Sheena Mary","year":"2021","unstructured":"Sheena Mary Y, Shyma Mary Y, Serdaroglu G, Kaya S, Sarojini BK, Umamahesvari H, Mohan BJ (2021) Conformational analysis, spectroscopic insights, chemical descriptors, ELF, LOL and molecular Docking studies of potential pyrimidine derivative with biological activities. Polycycl Aromat Compd 42:5160\u20135170","journal-title":"Polycycl Aromat Compd"},{"key":"4274_CR12","doi-asserted-by":"publisher","first-page":"135877","DOI":"10.1016\/j.molstruc.2023.135877","volume":"1289","author":"G Sivaiah","year":"2023","unstructured":"Sivaiah G, Raveesha R, Benaka Prasad SB, Kumar KY, Raghu MS, Alharethy F, Prashanth MK, Jeon BH (2023) Synthesis, anticancer activity and molecular Docking of new pyrazolo[1,5-a]pyrimidine derivatives as EGFR\/HER2 dual kinase inhibitors. J Mol Struct 1289:135877","journal-title":"J Mol Struct"},{"key":"4274_CR13","doi-asserted-by":"publisher","first-page":"129707","DOI":"10.1016\/j.bmcl.2024.129707","volume":"103","author":"MS Raghu","year":"2024","unstructured":"Raghu MS, Kumar CP, Kumar KY, Prashanth MK, Alharethy F, Jeon BH (2024) Synthesis, biological evaluation and molecular Docking study of pyrimidine linked Thiazolidinedione derivatives as potential antimicrobial and antitubercular agents. Bioorg Med Chem Lett 103:129707","journal-title":"Bioorg Med Chem Lett"},{"key":"4274_CR14","doi-asserted-by":"publisher","first-page":"13214","DOI":"10.1021\/acs.joc.3c01437","volume":"88","author":"S Songsri","year":"2023","unstructured":"Songsri S, Harkiss AH, Sutherland A (2023) Synthesis and photophysical properties of Charge-Transfer-Based Pyrimidine-Derived \u03b1-Amino acids. J Org Chem 88:13214\u201313224","journal-title":"J Org Chem"},{"key":"4274_CR15","doi-asserted-by":"publisher","first-page":"17126","DOI":"10.1039\/C8NJ03315C","volume":"42","author":"JPB Lopes","year":"2018","unstructured":"Lopes JPB, C\u00e2mara VS, Russowsky D, Santos FDS, Beal R, Nogara PA, da Rocha JBT, Gon\u00e7alves PFB, Rodembusch FS, Ceschi MA (2018) Lophine and pyrimidine based photoactive molecular hybrids. Synthesis, photophysics, BSA interaction and DFT study. New J Chem 42:17126\u201317137","journal-title":"New J Chem"},{"key":"4274_CR16","doi-asserted-by":"publisher","first-page":"21877","DOI":"10.1039\/c3ra43631d","volume":"3","author":"J Weng","year":"2013","unstructured":"Weng J, Mei Q, Fan Q, Ling Q, Tong B, Huang W (2013) Bipolar luminescent materials containing pyrimidine terminals: synthesis, photophysical properties and a theoretical study. RSC Adv 3:21877\u201321887","journal-title":"RSC Adv"},{"key":"4274_CR17","doi-asserted-by":"publisher","first-page":"628970","DOI":"10.3389\/fphar.2021.628970","volume":"12","author":"S Kumar","year":"2021","unstructured":"Kumar S, Mina PR, Kumar R, Pal A, Ahmad A, Tandon S (2021) Darokar, 4-Chlorothymol exerts antiplasmodial activity impeding redox defense system in plasmodium falciparum. Front Pharmacol 12:628970","journal-title":"Front Pharmacol"},{"key":"4274_CR18","doi-asserted-by":"publisher","first-page":"101951","DOI":"10.1016\/j.rechem.2024.101951","volume":"13","author":"VA Adole","year":"2025","unstructured":"Adole VA, Danish IA, Kores JJ, Jebaraj JW, Janani S, Ghotekar SK, Amrutkar RD (2025) Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: insights from DFT, ADME profiling, antifungal efficacy and molecular Docking analyses. Results Chem 13:101951","journal-title":"Results Chem"},{"key":"4274_CR19","doi-asserted-by":"publisher","first-page":"140711","DOI":"10.1016\/j.molstruc.2024.140711","volume":"1323","author":"V Sasikala","year":"2025","unstructured":"Sasikala V, Balachandran V, Elangovan N, Arumugam N, Almansour AI (2025) Computational investigation and antimicrobial activity prediction of potential antiviral drug. J Mol Struct 1323:140711","journal-title":"J Mol Struct"},{"key":"4274_CR20","doi-asserted-by":"publisher","first-page":"103526","DOI":"10.1016\/j.jksus.2024.103526","volume":"36","author":"V Sasikala","year":"2024","unstructured":"Sasikala V, Balachandran V, Elangovan N, Djearamane S, Arumugam N, Shing Wong L, Kayarohanam S (2024) Anti-inflammatory and antioxidant activity, toxicity prediction, computational investigation, and molecular Docking studies of 2-thiophenecarbonitrile. J King Saud Univ\u2013 Sci 36:103526","journal-title":"J King Saud Univ\u2013 Sci"},{"key":"4274_CR21","doi-asserted-by":"publisher","first-page":"141761","DOI":"10.1016\/j.molstruc.2025.141761","volume":"1333","author":"SR Lokhande","year":"2025","unstructured":"Lokhande SR, Adole VA, Rajesh R, Mali SN, Sadgir NV, Islam MS, Almutairi TM, Cruz JN, Patil MP, Jagdale BS (2025) Synthesis, antifungal activity, molecular Docking and DFT analysis of new (E)-4-(4-aryl)-2-(2-(1-(2,4-dimethoxyphenyl)ethylidene)hydrazineyl) thiazoles: an integrated experimental and theoretical study. J Mol Struct 1333:141761","journal-title":"J Mol Struct"},{"key":"4274_CR22","doi-asserted-by":"publisher","first-page":"137745","DOI":"10.1016\/j.molstruc.2024.137745","volume":"1305","author":"HS Deshmukh","year":"2024","unstructured":"Deshmukh HS, Adole VA, Kumar A, Misra N, Pawar SD, Tambe SR, Jagdale BS (2024) Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular Docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene) hydrazineyl)-4-(4-nitrophenyl)thiazole. J Mol Struct 1305:137745","journal-title":"J Mol Struct"},{"key":"4274_CR23","doi-asserted-by":"crossref","unstructured":"Sable YR, Adole VA, Pithawala EA, Amrutkar RD (2025) Design, synthesis, and antitubercular evaluation of piperazinyl-pyrazolyl-2- Hydrazinyl thiazole derivatives: experimental, DFT and molecular Docking insights. J Sulphur Chem. 1\u201326","DOI":"10.1080\/17415993.2025.2461582"},{"key":"4274_CR24","doi-asserted-by":"publisher","first-page":"140313","DOI":"10.1016\/j.molstruc.2024.140313","volume":"1322","author":"RA Shinde","year":"2025","unstructured":"Shinde RA, Adole VA, More RA, Jagdale BS, Waghchaure RH, Gurav SS, Mali SN (2025) Synthesis, spectroscopic characterization, DFT analysis, antibacterial, antifungal, antioxidant, molecular docking, and ADME study of 3,4-dihydro-2H-napthalen-1-one tagged chalcone derivatives. J Mol Struct 1322:140313","journal-title":"J Mol Struct"},{"key":"4274_CR25","first-page":"1615","volume":"16","author":"G Muteeb","year":"2023","unstructured":"Muteeb G, Rehman MT, Shahwan M, Aatif M (2023) Origin of antibiotics and antibiotic resistance, and their impacts on drug development: A narrative review. Pharm 16:1615","journal-title":"Pharm"},{"key":"4274_CR26","doi-asserted-by":"publisher","first-page":"1750","DOI":"10.1016\/j.jiph.2021.10.020","volume":"14","author":"TM Uddin","year":"2021","unstructured":"Uddin TM, Chakraborty AJ, Khusro A, Zidan BRM, Mitra S, Bin Emran T, Dhama K, Ripon MKH, Gajd\u00e1cs M, Sahibzada MUK, Hossain MJ, Koirala N (2021) Antibiotic resistance in microbes: history, mechanisms, therapeutic strategies and future prospects. J Infect Public Health 14:1750\u20131766","journal-title":"J Infect Public Health"},{"key":"4274_CR27","doi-asserted-by":"publisher","first-page":"131857","DOI":"10.1016\/j.molstruc.2021.131857","volume":"1250","author":"MS Raghu","year":"2022","unstructured":"Raghu MS, Yogesh Kumar K, Veena K, Pradeep Kumar CB, Almalki AS, Mani G, Alasmary FA, Prashanth MK (2022) Synthesis, characterization, antimicrobial and interaction studies of pteridines with human serum albumin: a combined multi-spectroscopic and computational study. J Mol Struct 1250:131857","journal-title":"J Mol Struct"},{"key":"4274_CR28","doi-asserted-by":"publisher","first-page":"134603","DOI":"10.1016\/j.molstruc.2022.134603","volume":"1275","author":"TA Yousef","year":"2023","unstructured":"Yousef TA, Alhamzani AG, Abou-Krisha MM, Kumar CBP, Raghu MS, Kumar KY, Prashanth MK, Jeon BH (2023) Experimental and theoretical examinations of Triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid. J Mol Struct 1275:134603","journal-title":"J Mol Struct"},{"key":"4274_CR29","doi-asserted-by":"publisher","first-page":"e13460","DOI":"10.1016\/j.heliyon.2023.e13460","volume":"9","author":"TA Yousef","year":"2023","unstructured":"Yousef TA, Alhamzani AG, Abou-Krisha MM, Kanthimathi G, Raghu MS, Yogesh Kumar K, Prashanth MK, Jeon BH (2023) Synthesis, molecular Docking study and anticancer activity of novel 1,3,4-oxadiazole derivatives as potential tubulin inhibitors. Heliyon 9:e13460","journal-title":"Heliyon"},{"key":"4274_CR30","doi-asserted-by":"publisher","first-page":"135765","DOI":"10.1016\/j.molstruc.2023.135765","volume":"1288","author":"CE Theodore","year":"2023","unstructured":"Theodore CE, Anusuya AM, Sivaiah G, Jain R, Ananda Kumar CS, Benaka Prasad SB, Raghu MS, Alharti FA, Prashanth MK, Jeon BH (2023) Design, synthesis, molecular Docking and biological evaluation of novel pyrazole derivatives bearing Quinoxalinone moiety as multi-targeted anticancer agents. J Mol Struct 1288:135765","journal-title":"J Mol Struct"},{"key":"4274_CR31","doi-asserted-by":"publisher","first-page":"128604","DOI":"10.1016\/j.bmcl.2022.128604","volume":"60","author":"MS Raghu","year":"2022","unstructured":"Raghu MS, Pradeep Kumar CB, Yogesh Kumar K, Prashanth MK, Alshahrani MY, Ahmad I, Jain R (2022) Design, synthesis and molecular Docking studies of imidazole and benzimidazole linked ethionamide derivatives as inhibitors of InhA and antituberculosis agents. Bioorg Med Chem Lett 60:128604","journal-title":"Bioorg Med Chem Lett"},{"key":"4274_CR32","doi-asserted-by":"publisher","first-page":"132674","DOI":"10.1016\/j.molstruc.2022.132674","volume":"1258","author":"K Veena","year":"2022","unstructured":"Veena K, Raghu MS, Yogesh Kumar K, Dahlous KA, Bahajjaj AAA, Mani G, Jeon BH, Prashanth MK (2022) Development of penipanoid C-inspired 2-benzoyl-1-methyl-2,3-dihydro quinazolin-4(1H)-one derivatives as potential EGFR inhibitors: synthesis, anticancer evaluation and molecular Docking study. J Mol Struct 1258:132674","journal-title":"J Mol Struct"},{"key":"4274_CR33","doi-asserted-by":"publisher","first-page":"133822","DOI":"10.1016\/j.molstruc.2022.133822","volume":"1269","author":"K Veena","year":"2022","unstructured":"Veena K, Raghu MS, Kumar KY, Kumar CBP, Alharti FA, Prashanth MK, Jeon BH (2022) Design and synthesis of novel benzimidazole linked thiazole derivatives as promising inhibitors of drug-resistant tuberculosis. J Mol Struct 1269:133822","journal-title":"J Mol Struct"},{"key":"4274_CR34","doi-asserted-by":"publisher","first-page":"9194","DOI":"10.1039\/C6NJ02069K","volume":"40","author":"M Madaiah","year":"2016","unstructured":"Madaiah M, Prashanth MK, Revanasiddappa HD, Veeresh B (2016) Synthesis and evaluation of novel imidazo[4,5-c]pyridine derivatives as antimycobacterial agents against Mycobacterium tuberculosis. New J Chem 40:9194\u20139204","journal-title":"New J Chem"},{"key":"4274_CR35","doi-asserted-by":"publisher","first-page":"1424","DOI":"10.1016\/j.tetlet.2012.12.115","volume":"54","author":"M Madaiah","year":"2013","unstructured":"Madaiah M, Prashanth MK, Revanasiddappa HD (2013) Novel synthesis of 4,4difluoropyrido[4,3- B]indoles via intramolecular heck reaction. Tetrahedron Lett 54:1424\u20131427","journal-title":"Tetrahedron Lett"},{"key":"4274_CR36","doi-asserted-by":"publisher","first-page":"566","DOI":"10.1002\/ardp.201600024","volume":"349","author":"HN Deepakumari","year":"2016","unstructured":"Deepakumari HN, Jayanna BK, Prashanth MK, Revanasiddappa HD, Veeresh B (2016) Synthesis and anticonvulsant activity of N-(Substituted)-1-methyl-2,4-dioxo-1,2-dihydroquinazoline-3(4H)-carboxamides. Arch Pharm 349:566\u2013571","journal-title":"Arch Pharm"},{"key":"4274_CR37","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1155\/2013\/791591","volume":"2013","author":"MK Prashanth","year":"2013","unstructured":"Prashanth MK, Madaiah M, Revanasiddappa HD, Amruthesh KN (2013) Synthesis, characterization, and BSA binding studies of some new benzamides related to schiff base. ISRN Org Chem 2013:1\u201312","journal-title":"ISRN Org Chem"},{"key":"4274_CR38","first-page":"712","volume":"11","author":"MK Prashanth","year":"2014","unstructured":"Prashanth MK, Revanasiddappa HD (2014) Synthesis and antioxidant activity of novel Quinazolinones functionalized with Urea\/thiourea\/thiazole derivatives as 5-lipoxygenase inhibitors, Lett. Drug Des Discov 11:712\u2013720","journal-title":"Drug Des Discov"},{"key":"4274_CR39","doi-asserted-by":"publisher","first-page":"100319","DOI":"10.1016\/j.chphi.2023.100319","volume":"7","author":"CE Theodore","year":"2023","unstructured":"Theodore CE, Sivaiah G, Benaka Prasad SB, Kumar KY, Raghu MS, Alharethy F, Prashanth MK, Jeon BH (2023) Synthesis, antimicrobial activity and molecular Docking studies of novel hydantoin derivatives as potential phospholipase A2 inhibitors. Chem Phys Impact 7:100319","journal-title":"Chem Phys Impact"},{"key":"4274_CR40","doi-asserted-by":"publisher","first-page":"2665","DOI":"10.1007\/s00044-012-0269-6","volume":"22","author":"MK Prashanth","year":"2013","unstructured":"Prashanth MK, Revanasiddappa HD (2013) Synthesis of some new glutamine linked 2,3-disubstituted Quinazolinone derivatives as potent antimicrobial and antioxidant agents. Med Chem Res 22:2665\u20132676","journal-title":"Med Chem Res"},{"key":"4274_CR41","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-a visualization system for exploratory research and analysis. J Comput Chem 25:1605\u20131612","journal-title":"J Comput Chem"},{"key":"4274_CR42","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of Docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem 31:455\u2013461","journal-title":"J Comput Chem"},{"key":"4274_CR43","doi-asserted-by":"publisher","first-page":"123250","DOI":"10.1016\/j.molliq.2023.123250","volume":"391","author":"N Elangovan","year":"2023","unstructured":"Elangovan N, Sowrirajan S, Arumugam N, Almansour AI, Mahalingam SM, Kancha S (2023) Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular Docking studies on adenine derivative. J Mol Liq 391:123250","journal-title":"J Mol Liq"},{"key":"4274_CR44","first-page":"101796","volume":"39","author":"IN Espino","year":"2024","unstructured":"Espino IN, Drolet J, Jones T, Uwechue A, Koehler B, Beaird R, Maione S, Darrah C, Hijazi R, James C, Dupre A, Koscinski E, Creft L, Giampaolo M, Bernier A, Theisen KE (2024) Computational Docking of FtsZ: survey of promising antibiotic compounds. Biochem Biophys Rep 39:101796","journal-title":"Biochem Biophys Rep"},{"key":"4274_CR45","doi-asserted-by":"publisher","first-page":"e0290852","DOI":"10.1371\/journal.pone.0290852","volume":"18","author":"BS Alotaibi","year":"2023","unstructured":"Alotaibi BS (2023) Targeting filamenting temperature-sensitive mutant Z (FtsZ) with bioactive phytoconstituents: an emerging strategy for antibacterial therapy. PLoS ONE 18:e0290852","journal-title":"PLoS ONE"},{"key":"4274_CR46","doi-asserted-by":"publisher","first-page":"100275","DOI":"10.1016\/j.chphi.2023.100275","volume":"7","author":"CU Benjamin","year":"2023","unstructured":"Benjamin CU, Benson SA, Adalikwu FA, Nduoma FO, Akor MO, Odey EC, Ezeani IA, Anyambula MA, Odume H, Louis (2023) Investigating the potential of Thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: an intuition from molecular modelling, Pharmacokinetic evaluation, and molecular Docking analysis. Chem Phys Impact 7:100275","journal-title":"Chem Phys Impact"},{"key":"4274_CR47","doi-asserted-by":"publisher","first-page":"105075","DOI":"10.1016\/j.micpath.2021.105075","volume":"158","author":"V Meylani","year":"2021","unstructured":"Meylani V, Sembiring L, Fudholi A, Wibawa T (2021) Differentiated Sap (4\u20136) gene expression of Candida albicans isolates from HIV-positive patients with oral candidiasis and commensals in healthy individuals. Microb Pathog 158:105075","journal-title":"Microb Pathog"},{"key":"4274_CR48","doi-asserted-by":"publisher","first-page":"100405","DOI":"10.1016\/j.jics.2022.100405","volume":"99","author":"R Muthukumar","year":"2022","unstructured":"Muthukumar R, Karnan M, Elangovan N, Karunanidhi M, Thomas R (2022) Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular Docking of schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide. J Indian Chem Soc 99:100405","journal-title":"J Indian Chem Soc"},{"key":"4274_CR49","doi-asserted-by":"publisher","first-page":"104851","DOI":"10.1016\/j.compbiomed.2021.104851","volume":"137","author":"B Shaker","year":"2021","unstructured":"Shaker B, Ahmad S, Lee J, Jung C, Na D (2021) Silico methods and tools for drug discovery. Comput Biol Med 137:104851","journal-title":"Comput Biol Med"},{"key":"4274_CR50","doi-asserted-by":"publisher","first-page":"420","DOI":"10.1021\/ci200387c","volume":"52","author":"J Ali","year":"2012","unstructured":"Ali J, Camilleri P, Brown MB, Hutt AJ, Kirton SB (2012) Revisiting the general solubility equation: in Silico prediction of aqueous solubility incorporating the effect of topographical Polar surface area. J Chem Inf Model 52:420\u2013428","journal-title":"J Chem Inf Model"},{"key":"4274_CR51","doi-asserted-by":"publisher","first-page":"4","DOI":"10.1016\/j.addr.2012.09.019","volume":"64","author":"CA Lipinski","year":"2012","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2012) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 64:4\u201317","journal-title":"Adv Drug Deliv Rev"},{"key":"4274_CR52","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber DF, Johnson SR, Cheng HY, Smith BR, Ward KW, Kopple KD (2002) Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem 45:2615\u20132623","journal-title":"J Med Chem"},{"key":"4274_CR53","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR (2009) Gaussian 09, Revision D.01 Gaussian Inc, Wallingford CT"},{"key":"4274_CR54","doi-asserted-by":"publisher","first-page":"100516","DOI":"10.1016\/j.cdc.2020.100516","volume":"29","author":"S Chandrasekhar","year":"2020","unstructured":"Chandrasekhar S, Deepa HR, Melavanki RM, Mogurampelly S, Basanagouda MM, Yallappa S, Thipperudrappa J (2020) Quantum chemical and solvatochromic studies of biological active 1,3,4-thiadiazol coumarin derivatives. Chem Data Collect 29:100516","journal-title":"Chem Data Collect"},{"key":"4274_CR55","first-page":"769","volume":"36","author":"S Chandrasekhar","year":"2021","unstructured":"Chandrasekhar S, Deepa HR, Melavanki R, Basanagouda MM, Mogurampelly S, Thipperudrappa J (2021) Computational and spectroscopic studies of biologically active coumarin-based fluorophores. Lumin 36:769\u2013787","journal-title":"Lumin"},{"key":"4274_CR56","doi-asserted-by":"publisher","first-page":"139067","DOI":"10.1016\/j.molstruc.2024.139067","volume":"1317","author":"P Rambabu","year":"2024","unstructured":"Rambabu P, Ramakrishna B, Prabhakar M, Ramesh G, Mamatha K (2024) Synthesis, Docking studies, in Silico ADMET predictions, DFT calculations, and photophysical properties of thiazole-anthracene hybrids as potent EGFR inhibitors. J Mol Struct 1317:139067","journal-title":"J Mol Struct"},{"key":"4274_CR57","doi-asserted-by":"publisher","first-page":"5720","DOI":"10.1021\/ja00171a007","volume":"112","author":"ZZRG Parr","year":"1990","unstructured":"Parr ZZRG (1990) Activation hardness: new index for describing the orientation of electrophilic aromatic substitution. J Am Chem Soc 112:5720\u20135724","journal-title":"J Am Chem Soc"},{"key":"4274_CR58","doi-asserted-by":"publisher","first-page":"126404","DOI":"10.1016\/j.molliq.2024.126404","volume":"415","author":"KP Lisha","year":"2024","unstructured":"Lisha KP, Elangovan N, Manoj KP, Arumugam N, Almansour AI, Berdimurodov E, Eliboev I (2024) Solvents and their influence on electronic properties in IEFPCM solvation model, anticancer activity, and Docking studies on (E)-2-((4-chlorobenzylidene) amino)phenol. J Mol Liq 415:126404","journal-title":"J Mol Liq"},{"key":"4274_CR59","doi-asserted-by":"publisher","first-page":"140468","DOI":"10.1016\/j.molstruc.2024.140468","volume":"1322","author":"N Elangovan","year":"2025","unstructured":"Elangovan N, Sankar Ganesan T, Lisha KP, Chandrasekar S, Arumugam N, Padmanaban R (2025) Synthesis, spectroscopy, solvation effect, topology and molecular Docking studies on 2,2\u2032-((1,2 phenylene-bis (azaneylylidene) Bis (methaneylylidene)) Bis(4-bromophenol). J Mol Struct 1322:140468","journal-title":"J Mol Struct"},{"key":"4274_CR60","doi-asserted-by":"publisher","first-page":"1423","DOI":"10.1021\/jo00267a034","volume":"54","author":"RG Pearson","year":"1989","unstructured":"Pearson RG (1989) Absolute electronegativity and hardness: applications to organic chemistry. J Org Chem 54:1423\u20131430","journal-title":"J Org Chem"},{"key":"4274_CR61","doi-asserted-by":"publisher","first-page":"100553","DOI":"10.1016\/j.rechem.2022.100553","volume":"4","author":"RA Shinde","year":"2022","unstructured":"Shinde RA, Adole VA, Shinde RS, Desale BS, Jagdale BS (2022) Synthesis, antibacterial, antifungal and computational study of (E)-4-(3-(2,3-Dihydrobenzo[b] [1,4]dioxin-6-yl)-3-oxoprop-1-en-1yl)benzonitrile. Results Chem 4:100553","journal-title":"Results Chem"},{"key":"4274_CR62","doi-asserted-by":"publisher","first-page":"122076","DOI":"10.1016\/j.molliq.2023.122076","volume":"383","author":"G Venkatesh","year":"2023","unstructured":"Venkatesh G, Haseena S, Al-Otaibi JS, Mary YS, Vennila P, Shyma Mary Y, Azad SAK (2023) Observations into the reactivity, docking, DFT and MD simulations of fludarabine and Clofarabine in various solvents. J Mol Liq 383:122076","journal-title":"J Mol Liq"},{"key":"4274_CR63","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1002\/wcms.19","volume":"1","author":"JS Murray","year":"2011","unstructured":"Murray JS, Politzer P (2011) The electrostatic potential: an overview. Wiley Interdisc Rev Comput Mol Sci 1:153\u2013163","journal-title":"Wiley Interdisc Rev Comput Mol Sci"},{"key":"4274_CR64","doi-asserted-by":"publisher","first-page":"027001","DOI":"10.1088\/2516-1075\/ab8d19","volume":"2","author":"RJ Clements","year":"2020","unstructured":"Clements RJ, Womack JC, Skylaris CK (2020) Electron localisation descriptors in ONETEP: A tool for interpreting localisation and bonding in large-scale DFT calculations. Electron Struct 2:027001","journal-title":"Electron Struct"},{"key":"4274_CR65","doi-asserted-by":"publisher","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 33:580\u2013592","journal-title":"J Comput Chem"},{"key":"4274_CR66","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00214-017-2169-9","volume":"136","author":"RA Boto","year":"2017","unstructured":"Boto RA, Piquemal JP, Contreras-Garc\u00eda J (2017) Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds. Theor Chem Acc 136:1\u20139","journal-title":"Theor Chem Acc"},{"key":"4274_CR67","doi-asserted-by":"publisher","first-page":"101767","DOI":"10.1016\/j.jscs.2023.101767","volume":"27","author":"I Shafiq","year":"2023","unstructured":"Shafiq I, Zahid R, Mahmood K, Asgha MA, Ahamad T, Ahmed S, Ojha SC (2023) Introducing the various electron withdrawing functions in trigging the optical nonlinearity of benzodithiophene based chromophores: A quantum chemical approach. Saudi Chem Soc 27:101767","journal-title":"Saudi Chem Soc"},{"key":"4274_CR68","doi-asserted-by":"publisher","first-page":"156","DOI":"10.1016\/j.molstruc.2013.12.040","volume":"1060","author":"G Velraj","year":"2014","unstructured":"Velraj G, Soundharam S, Sridevi C (2014) Structure, vibrational, electronic, NBO and nmranalyses of 3-methyl-2,6-diphenylpiperidin-4-one (MDPO) by experimental and theoretical approach. J Mol Struct 1060:156\u2013165","journal-title":"J Mol Struct"},{"key":"4274_CR69","doi-asserted-by":"publisher","first-page":"244","DOI":"10.2174\/1570163814666170404160911","volume":"14","author":"R Kumar","year":"2017","unstructured":"Kumar R, Sharma A, Siddiqui MH, Tiwari RK (2017) Prediction of human intestinal ab- sorption of compounds using artificial intelligence techniques. Curr Drug Discov Technol 14:244\u2013254","journal-title":"Curr Drug Discov Technol"}],"container-title":["Journal of Fluorescence"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10895-025-04274-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10895-025-04274-2\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10895-025-04274-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T11:02:53Z","timestamp":1764673373000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10895-025-04274-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,28]]},"references-count":69,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2025,10]]}},"alternative-id":["4274"],"URL":"https:\/\/doi.org\/10.1007\/s10895-025-04274-2","relation":{},"ISSN":["1573-4994"],"issn-type":[{"type":"electronic","value":"1573-4994"}],"subject":[],"published":{"date-parts":[[2025,3,28]]},"assertion":[{"value":"7 February 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 March 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"28 March 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":"Not applicable.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics Approval and Consent to Participate"}},{"value":"Not applicable.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for Publication"}},{"value":"The authors declare no competing interests.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing Interests"}}]}}