{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T19:52:10Z","timestamp":1792180330470,"version":"4.4.0"},"reference-count":58,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T00:00:00Z","timestamp":1792108800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T00:00:00Z","timestamp":1792108800000},"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 Comput Aided Mol Des"],"DOI":"10.1007\/s10822-026-00962-8","type":"journal-article","created":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T15:02:35Z","timestamp":1792162955000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computer-aided development of novel thiazolidinone\u2013thiazole derivatives: multidimensional structure\u2013activity relationships revealed by quantum chemical analysis, molecular docking and biological investigation"],"prefix":"10.1007","volume":"40","author":[{"given":"Tayyiaba","family":"Iqbal","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5404-0954","authenticated-orcid":false,"given":"Shoaib","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asrar","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hassnain","family":"Sajjad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Masi A.","family":"Almalki","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Souhir","family":"Abid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Majdi","family":"Abid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Syed Kashif","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zaripov","family":"Bakridin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eshmuratov","family":"Baltabay","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sobhi M.","family":"Gomha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magdi E. A.","family":"Zaki","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,16]]},"reference":[{"key":"962_CR1","doi-asserted-by":"crossref","first-page":"109119","DOI":"10.1016\/j.diabres.2021.109119","volume":"183","author":"H Sun","year":"2022","unstructured":"Sun H, Saeedi P, Karuranga S, Pinkepank M, Ogurtsova K, Duncan BB, Magliano DJ (2022) IDF Diabetes Atlas: Global, regional and country-level diabetes prevalence estimates for 2021 and projections for 2045. Diabetes Res Clin Pract 183:109119","journal-title":"Diabetes Res Clin Pract"},{"issue":"10","key":"962_CR2","first-page":"1231","volume":"7","author":"MY Ismail","year":"2009","unstructured":"Ismail MY (2009) Clinical evaluation of antidiabetic activity of Trigonella seeds and Aegle marmelos Leaves. World Appl Sci J 7(10):1231\u20131234","journal-title":"World Appl Sci J"},{"issue":"2","key":"962_CR3","first-page":"81","volume":"3","author":"S Arora","year":"2009","unstructured":"Arora S, Ojha SK, Vohora D (2009) Characterisation of Streptozotocin induced diabetes mellitus in Swiss Albino mice. Global J Pharmacol 3(2):81\u201384","journal-title":"Global J Pharmacol"},{"issue":"6","key":"962_CR4","doi-asserted-by":"crossref","first-page":"655","DOI":"10.1248\/jhs.53.655","volume":"53","author":"N Jothivel","year":"2007","unstructured":"Jothivel N, Ponnusamy SP, Appachi M (2007) Antidiabetic activities of methanol leaf extract of Costus pictus D. Don in alloxan-induced diabetic rats. J health Sci 53(6):655\u2013663","journal-title":"J health Sci"},{"key":"962_CR5","first-page":"111","volume":"13","author":"S Bastaki","year":"2005","unstructured":"Bastaki S (2005) Review Diabetes mellitus and its treatment. Int J Diabetes Metabolism 13:111\u2013134","journal-title":"Int J Diabetes Metabolism"},{"issue":"S2","key":"962_CR6","first-page":"S2","volume":"20","author":"HK Akturk","year":"2018","unstructured":"Akturk HK, Rewers A, Joseph H, Schneider N, Garg SK (2018) Possible ways to improve postprandial glucose control in type 1 diabetes. Diabetes Technol Ther 20(S2):S2\u201324","journal-title":"Diabetes Technol Ther"},{"key":"962_CR7","doi-asserted-by":"crossref","first-page":"112455","DOI":"10.1016\/j.lwt.2021.112455","volume":"153","author":"X Li","year":"2022","unstructured":"Li X, Bai Y, Jin Z, Svensson B (2022) Food-derived non-phenolic \u03b1-amylase and \u03b1-glucosidase inhibitors for controlling starch digestion rate and guiding diabetes-friendly recipes. Lwt 153:112455","journal-title":"Lwt"},{"key":"962_CR8","doi-asserted-by":"crossref","unstructured":"Pathak SR, Senwar KR, Sharma KN (2025) Alpha-glucosidase in diabetes mellitus. InDiabetes Mellitus. Jan 1 (pp. 63\u201378). Academic Press","DOI":"10.1016\/B978-0-443-29129-6.00009-9"},{"issue":"1","key":"962_CR9","doi-asserted-by":"crossref","first-page":"159","DOI":"10.3390\/nu13010159","volume":"13","author":"GM Dimitriadis","year":"2022","unstructured":"Dimitriadis GM, Maratou E, Kountouri A, Board M, Lambadiari V (2022) Regulation of postabsorptive and postprandial glucose metabolism by insulin-dependent and insulin-independent mechanisms: an integrative approach. Nutrients 13(1):159","journal-title":"Nutrients"},{"issue":"6","key":"962_CR10","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.2147\/VHRM.S3119","volume":"4","author":"FA Van de Laar","year":"2008","unstructured":"Van de Laar FA (2008) Alpha-glucosidase inhibitors in the early treatment of type 2 diabetes. Vascular Health Risk Manage 4(6):1189\u20131195","journal-title":"Vascular Health Risk Manage"},{"issue":"3","key":"962_CR11","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1517\/14728222.2012.664134","volume":"16","author":"U Etxeberria","year":"2012","unstructured":"Etxeberria U, de la Garza AL, Campion J, \u00b4 JA, Mart\u00ednez, Milagro FI (2012) Antidiabetic effects of natural plant extracts via inhibition of carbohydrate hydrolysis enzymes with emphasis on pancreatic alpha amylase. Expert Opin Therapy Targets 16(3):269\u2013297","journal-title":"Expert Opin Therapy Targets"},{"key":"962_CR12","doi-asserted-by":"crossref","unstructured":"Siddiqui N, Arshad MF, Alam MS, Haque A, Hsieh MF, Hassan SI, Faizi MSH, Saha A, Dege N, Rather JA (2009) Synthesis, characterization, and pharmacological studies of ferrocene-1H-1,2,3- triazole hybrids, Journal of Molecular structure 1146 (2017): 536\u2013545","DOI":"10.1016\/j.molstruc.2017.06.027"},{"issue":"1","key":"962_CR13","doi-asserted-by":"publisher","first-page":"7846","DOI":"10.1038\/s41598-021-86424-7","volume":"11","author":"RE Khidre","year":"2021","unstructured":"Khidre RE, Radini IAM (2021) Design, synthesis and docking studies of novel thiazole derivatives incorporating pyridine moiety and assessment as antimicrobial agents. Sci Rep 11(1):7846","journal-title":"Sci Rep"},{"key":"962_CR14","doi-asserted-by":"crossref","unstructured":"Rao A, Carbone A, Chimirri A, De Clercq E, Monforte AM, Monforte P, Pannecouque C, Zappal`a F 58115. [b] O., Tamer N, Dege D, Avc\u0131 Y, Atalay IO, Ilhan, \u00c7ad\u0131r M (2003) Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3, 5-bis (4-methoxyphenyl)-4, 5- dihydro-1H-pyrazole-1-carbothioic O-acid, Spectrochimica Acta Part A 137 (2015): 1387\u20131396","DOI":"10.1016\/j.saa.2014.08.111"},{"key":"962_CR15","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1016\/S0223-5234(01)01326-5","volume":"37","author":"SG Ku\u00e7ukguzel","year":"2002","unstructured":"Ku\u00e7ukguzel SG, Oru\u00e7 EE, Rollas S, Sahin F, Ozbek A (2002) Synthesis, characterisation and biological activity of novel 4-thiazolidinones, 1, 3, 4-oxadiazoles and some related compounds. Eur J Med Chem 37:197","journal-title":"Eur J Med Chem"},{"key":"962_CR16","first-page":"68","volume":"2","author":"D Patel","year":"2010","unstructured":"Patel D, Kumari P, Patel N (2010) Synthesis and characterization of some new thiazolidinones containing coumarin moiety and their antimicrobial study. Archive Appl Sci Res 2:68\u201375","journal-title":"Archive Appl Sci Res"},{"key":"962_CR17","doi-asserted-by":"crossref","first-page":"3378","DOI":"10.1016\/j.bmc.2012.03.069","volume":"20","author":"AK Jain","year":"2012","unstructured":"Jain AK, Vaidya A, Ravichandran V, Kashaw SK, Agrawal RK (2012) Recent developments and biological activities of thiazolidinone derivatives: A review. Bioorg Med Chem 20:3378","journal-title":"Bioorg Med Chem"},{"key":"962_CR18","first-page":"489","volume":"4","author":"R Mishra","year":"2012","unstructured":"Mishra R, Tomar I, Singhal S, Jha KK (2012) Facile synthesis of thiazolidinones bearing thiophene nucleus as antimicrobial agents. Der Pharm Chem 4:489\u2013496","journal-title":"Der Pharm Chem"},{"key":"962_CR19","doi-asserted-by":"crossref","first-page":"132058","DOI":"10.1016\/j.molstruc.2021.132058","volume":"1251","author":"H Ullah","year":"2022","unstructured":"Ullah H, Uddin I, Rahim F, Khan F et al (2022) In vitro \u03b1-glucosidase and \u03b1-amylase inhibitory potential and molecular docking studies of benzohydrazide based imines and thiazolidine-4-one derivatives. J Mol Struct 1251:132058","journal-title":"J Mol Struct"},{"key":"962_CR20","doi-asserted-by":"publisher","first-page":"10673","DOI":"10.1038\/s41598-020-67414-7","volume":"10","author":"M Taha","year":"2020","unstructured":"Taha M, Rahim F, Ullah H, Wadood A et al (2020) Synthesis, in vitro urease inhibitory potential and molecular docking study of benzofuran-based-thiazoldinone analogues. Sci Rep 10:10673","journal-title":"Sci Rep"},{"key":"962_CR21","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/j.bioorg.2017.08.003","volume":"74","author":"MT Taha","year":"2017","unstructured":"Taha MT, Javid S, Imran M, Selvaraj et al (2017) Synthesis and study of the a-amylase inhibitory potential of thiadiazole quinoline derivatives. Bioorg Chem 74:179\u2013186","journal-title":"Bioorg Chem"},{"issue":"6","key":"962_CR22","doi-asserted-by":"publisher","first-page":"968","DOI":"10.1134\/S1070428021060130","volume":"57","author":"H Ullah","year":"2021","unstructured":"Ullah H, Taha M, Khan F, Rahim F et al (2021) Synthesis, in vitro \u03b1-amylase activity and molecular docking study of new benzimidazole analogs. Russ J Org Chem 57(6):968\u2013975","journal-title":"Russ J Org Chem"},{"key":"962_CR23","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/j.bioorg.2015.03.005","volume":"60","author":"F Rahim","year":"2015","unstructured":"Rahim F, Ullah H, Wadood A, Khan F et al (2015) Isatin based Schiff bases as inhibitors of \u03b1-glucosidase: Synthesis, characterization, in vitro evaluation and molecular docking studies. Bioorg Chem 60:42\u201348","journal-title":"Bioorg Chem"},{"key":"962_CR24","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.bioorg.2015.08.002","volume":"62","author":"F Rahim","year":"2015","unstructured":"Rahim F, Javed MT, Ullah H, Wadood A et al (2015) Synthesis, molecular docking, acetylcholinesterase and butyrylcholinesterase inhibitory potential of thiazole analogs as new inhibitors for Alzheimer disease. Bioorg Chem 62:106\u2013116","journal-title":"Bioorg Chem"},{"key":"962_CR25","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1016\/j.bioorg.2017.09.002","volume":"75","author":"M Taha","year":"2017","unstructured":"Taha M, Shah SAA, Imran S, Afifi M et al (2017) Synthesis and in vitro study of benzofuran hydrazone derivatives as novel alpha-amylase inhibitor. Bioorg Chem 75:78\u201385","journal-title":"Bioorg Chem"},{"key":"962_CR26","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/j.bioorg.2015.10.005","volume":"63","author":"F Rahim","year":"2015","unstructured":"Rahim F, Zaman K, Ullah H, Taha M et al (2015) Synthesis of 4-thiazolidinone analogs as potent in vitro anti-urease agents. Bioorg Chem 63:123\u2013131","journal-title":"Bioorg Chem"},{"key":"962_CR27","doi-asserted-by":"crossref","first-page":"138074","DOI":"10.1016\/j.molstruc.2024.138074","volume":"1309","author":"T Iqbal","year":"2024","unstructured":"Iqbal T, Khan S, Rahim F, Hussain R et al (2024) Benzothiazole based sulfonamide scaffolds as active inhibitors of alpha-amylase & alpha-glucosidase; synthesis, structure confirmation, in silico molecular docking and ADME analysis. J Mol Struct 1309:138074","journal-title":"J Mol Struct"},{"key":"962_CR28","doi-asserted-by":"crossref","first-page":"137585","DOI":"10.1016\/j.molstruc.2024.137585","volume":"1303","author":"U Jehangir","year":"2024","unstructured":"Jehangir U, Khan S, Hussain R, Khan Y et al (2024) In vitro and in silico correlation of bis-thiazole based Schiff base hybrids analogues: A computational approach develop to promising acetylcholinesterase and butyrylcholinesterase inhibitors. J Mol Struct 1303:137585","journal-title":"J Mol Struct"},{"key":"962_CR29","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1016\/j.rinp.2018.02.049","volume":"9","author":"M Govindappa","year":"2018","unstructured":"Govindappa M, Hemashekhar B, Arthikala M, Rai VR, Ramachandra YL (2018) antiinflammatory and antityrosinase activity of green synthesized silver nanoparticles using Calophyllum tomentosum leaves extract. Results Phys 9:400\u2013408","journal-title":"Results Phys"},{"key":"962_CR30","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1016\/j.jep.2006.04.004","volume":"107","author":"H Ali","year":"2006","unstructured":"Ali H, Houghton PJ, Soumyanath A (2006) Amylase inhibitory activity of some Malaysian plants used to treat diabetes; with particular reference to Phyllanthus amarus. J Ethnopharmacol 107:449\u2013455","journal-title":"J Ethnopharmacol"},{"issue":"9","key":"962_CR31","doi-asserted-by":"crossref","first-page":"1333","DOI":"10.3390\/ph18091333","volume":"18","author":"MM Khowdiary","year":"2025","unstructured":"Khowdiary MM, Felemban S (2025) Fused Imidazotriazole-Based Therapeutics: A Multidisciplinary Study Against Diabetes-Linked Enzymes Alpha-Amylase and Alpha-Glucosidase Using In Vitro and In Silico Methods. Pharmaceuticals 18(9):1333","journal-title":"Pharmaceuticals"},{"key":"962_CR32","doi-asserted-by":"crossref","first-page":"108920","DOI":"10.1016\/j.compbiolchem.2026.108920","volume":"21","author":"Z Fiaz","year":"2026","unstructured":"Fiaz Z, Khan S, Iqbal T, Rehman W, Fareed A, Hussain R, Ogli KK, Khan M, Shaik MR (2026) Tailored pyrrole-based imidazothiazole scaffolds: synthetic elaboration, enzyme kinetic profiling and DFT-guided molecular docking toward antidiabetic therapeutics. Comput Biol Chem 21:108920","journal-title":"Comput Biol Chem"},{"issue":"1","key":"962_CR33","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1042\/bj3460201","volume":"346","author":"V NAHOUM","year":"2000","unstructured":"Nahoum V, Roux G, Anton V, Roug\u00e9 P, Puigserver A, Bischoff H, Henrissat B, Payan F (2000) Crystal structures of human pancreatic \u03b1-amylase in complex with carbohydrate and proteinaceous inhibitors. Biochem J 346(1):201\u2013208","journal-title":"Biochem J"},{"issue":"26","key":"962_CR34","doi-asserted-by":"crossref","first-page":"19296","DOI":"10.1074\/jbc.M113.465211","volume":"288","author":"T Tagami","year":"2013","unstructured":"Tagami T, Yamashita K, Okuyama M, Mori H, Yao M, Kimura A (2013) Molecular basis for the recognition of long-chain substrates by plant \u03b1-glucosidases. J Biol Chem 288(26):19296\u201319303","journal-title":"J Biol Chem"},{"issue":"1","key":"962_CR35","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1186\/s13065-025-01615-x","volume":"19","author":"V Tahiro\u011flu","year":"2025","unstructured":"Tahiro\u011flu V, G\u00f6ren K, Kotan G, Y\u00fcksek H (2025) In silico drug evaluation by molecular docking, ADME studies and synthesis, characterization, biological activities, DFT, SAR analysis of the novel Mannich bases. BMC Chem 19(1):249","journal-title":"BMC Chem"},{"issue":"6","key":"962_CR36","doi-asserted-by":"publisher","first-page":"176","DOI":"10.1007\/s13205-025-04313-6","volume":"15","author":"S Khan","year":"2025","unstructured":"Khan S, Iqbal T, Rehman MU, Khan MB, Islam MS, Dahlous KA (2025) Integrated insight and in silico investigation of hybrid bis-thiazolidinone derivatives along with anti-Alzheimer activity. 3 Biotech 15(6):176","journal-title":"3 Biotech"},{"key":"962_CR37","doi-asserted-by":"crossref","first-page":"146088","DOI":"10.1016\/j.molstruc.2026.146088","volume":"28","author":"AA Alayyaf","year":"2026","unstructured":"Alayyaf AA, Khan S, Iqbal T, Rehman W, Abass KS, Islam MS, Kashtoh H (2026) Triazole-centered bis-oxadiazole hybrids as high-affinity inhibitors of key diabetic enzymes: Design rationale, synthesis and computational validation. J Mol Struct 28:146088","journal-title":"J Mol Struct"},{"issue":"1","key":"962_CR38","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1039\/C4MB00486H","volume":"11","author":"C Selvaraj","year":"2015","unstructured":"Selvaraj C, Omer A, Singh P, Singh SK (2015) Molecular insights of protein contour recognition with ligand pharmacophoric sites through combinatorial library design and MD simulation in validating HTLV-1 PR inhibitors. Mol Biosyst 11(1):178\u2013189","journal-title":"Mol Biosyst"},{"issue":"3","key":"962_CR39","doi-asserted-by":"crossref","first-page":"1482","DOI":"10.1039\/D0NJ05397J","volume":"45","author":"YM Issa","year":"2021","unstructured":"Issa YM, Abdel-Latif SA, El-Ansary AL, Hassib HB (2021) The synthesis, spectroscopic characterization, DFT\/TD-DFT\/PCM calculations of the molecular structure and NBO of the novel charge-transfer complexes of pyrazine Schiff base derivatives with aromatic nitro compounds. New J Chem 45(3):1482\u20131499","journal-title":"New J Chem"},{"issue":"41","key":"962_CR40","doi-asserted-by":"crossref","first-page":"13290","DOI":"10.1021\/jacs.5b05971","volume":"137","author":"L Zhang","year":"2015","unstructured":"Zhang L, Wang Y, Yao ZJ, Wang S, Yu ZX (2015) Kinetic or dynamic control on a bifurcating potential energy surface? An experimental and DFT study of gold-catalyzed ring expansion and spirocyclization of 2-propargyl-\u03b2-tetrahydrocarbolines. J Am Chem Soc 137(41):13290\u201313300","journal-title":"J Am Chem Soc"},{"key":"962_CR41","doi-asserted-by":"crossref","first-page":"137400","DOI":"10.1016\/j.molstruc.2023.137400","volume":"1301","author":"Z Akbari","year":"2024","unstructured":"Akbari Z, Stagno C, Iraci N, Efferth T, Omer EA, Piperno A, Montazerozohori M, Feizi-Dehnayebi M, Micale N (2024) Biological evaluation, DFT, MEP, HOMO-LUMO analysis and ensemble docking studies of Zn (II) complexes of bidentate and tetradentate Schiff base ligands as antileukemia agents. J Mol Struct 1301:137400","journal-title":"J Mol Struct"},{"issue":"3","key":"962_CR42","doi-asserted-by":"crossref","first-page":"e202401556","DOI":"10.1002\/cbdv.202401556","volume":"22","author":"P Singh","year":"2025","unstructured":"Singh P, Seboletswe P, Kumar G, Gcabashe N, Olofinsan K, Idris A, Islam S, (2025) Benzylidenehydrazine derivatives synthesis, antidiabetic evaluation, antioxidation, mode of inhibition, DFT and molecular docking studies. Chem Biodivers, 22(3): e202401556","journal-title":"Chem Biodivers"},{"issue":"11","key":"962_CR43","doi-asserted-by":"crossref","first-page":"1","DOI":"10.9734\/ijtdh\/2021\/v42i1130492","volume":"42","author":"JG Mvondo","year":"2021","unstructured":"Mvondo JG, Matondo A, Mawete DT, Bambi SM, Mbala BM, Lohohola PO (2021) In silico ADME\/T properties of quinine derivatives using SwissADME and pkCSM webservers. Int J Trop Dis Health 42(11):1\u20132","journal-title":"Int J Trop Dis Health"},{"key":"962_CR44","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V, SwissADME (2017) A free web tool to evaluate pharmacokinetics, druglikeness and medicinal chemistry friendliness of small molecules. Sci Rep 7:42717","journal-title":"Sci Rep"},{"key":"962_CR45","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","volume":"46","author":"CA Lipinski","year":"2001","unstructured":"Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (2001) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 46:3\u201326","journal-title":"Adv Drug Deliv Rev"},{"key":"962_CR46","first-page":"1","volume":"17","author":"S Muhammad","year":"2026","unstructured":"Muhammad S, Latif A, Alam A, Ali M, Elhenawy AA, Ahmad M, Ahmad S, Ali Shah SA, Imran S, Ali Khan F (2026) Synthesis of polyhydroquinoline derivatives as potent antidiabetic and antioxidant agents: in vitro biological activities and computational studies. Future Med Chem 17:1\u201322","journal-title":"Future Med Chem"},{"key":"962_CR47","doi-asserted-by":"crossref","unstructured":"Farid S, Ayaz M, Zainab, Ahmad I, Alam A, Elhenawy AA, Ali Shah SA, Ahmad W, Alanazi AS, Alanazi MM, Ahmad M (2026) Picolinic acid derived hydrazone-Schiff bases as potent thymidine phosphorylase inhibitors. Pure Appl Chem. Aug 6(0)","DOI":"10.1515\/pac-2026-0821"},{"key":"962_CR48","doi-asserted-by":"crossref","first-page":"108497","DOI":"10.1016\/j.compbiolchem.2025.108497","volume":"118","author":"H Ullah","year":"2025","unstructured":"Ullah H, Alam A, Elhenawy AA, Ahmad I, Latif A, Ali M, Ahmad M (2025) Exploring the anti-diabetic potential of bis-Schiff base derivatives of benzimidazole: In-Vitro \u03b1-amylase, \u03b1-glucosidase inhibition, molecular docking, ADMET and DFT studies. Comput Biol Chem 118:108497","journal-title":"Comput Biol Chem"},{"issue":"1","key":"962_CR49","doi-asserted-by":"crossref","first-page":"e202401914","DOI":"10.1002\/slct.202401914","volume":"10","author":"M Zahir","year":"2025","unstructured":"Zahir M, Alam A, Jan F, Khan A, Alasmari AF, Alasmari F, Khan M, Al-Harrasi A (2025) Synthesis and multi\u2010target inhibition of bis\u2010schiff bases of barbituric acid: in vitro \u03b1\u2010glucosidase, \u03b1\u2010amylase inhibitory activities with docking and DFT studies. ChemistrySelect 10(1):e202401914","journal-title":"ChemistrySelect"},{"key":"962_CR50","doi-asserted-by":"crossref","first-page":"141211","DOI":"10.1016\/j.molstruc.2024.141211","volume":"1327","author":"H Khan","year":"2025","unstructured":"Khan H, Jan F, Ullah Q, AlAsmari AF, Alasmari F, Khan A, Ullah S, Alam A, Al-Harrasi A, Khan M, Ali S (2025) Exploring 1, 3, 4-Oxadiazole derivatives of 3, 4-Dihydroxyphenylacetic acid as potent \u03b1-glucosidase inhibitors: Synthesis, structure-activity relationship, molecular docking, and DFT studies. J Mol Struct 1327:141211","journal-title":"J Mol Struct"},{"issue":"1","key":"962_CR51","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1007\/s13738-025-03298-6","volume":"23","author":"FM Abid","year":"2026","unstructured":"Abid FM, Hasan AH, Shakya S, Sankaranarayanan M, Amran SI, Jamalis J (2026) Design, synthesis, characterization, and in silico studies of thiazolidinone derivatives with enhanced binding affinity to Efavirenz. J Iran Chem Soc 23(1):11","journal-title":"J Iran Chem Soc"},{"key":"962_CR52","doi-asserted-by":"crossref","unstructured":"Alawam AS, Rajesh R, Verma AK, Dadhich A, Choudri V, Rudayni HA, Alamri MA, Bohra MK (2026) Design synthesis and evaluation of a novel 1, 3, 4-thiadiazole derivative as a potent anticancer and antibacterial agent supported by electronic property analysis and simulation studies. Sci Rep. Jun 3","DOI":"10.1038\/s41598-026-53341-6"},{"key":"962_CR53","doi-asserted-by":"crossref","first-page":"112124","DOI":"10.1016\/j.cbi.2026.112124","volume":"11","author":"AA Khan","year":"2026","unstructured":"Khan AA, Khan S, Iqbal T, Alghamdi UM, Alzahrani E, Kayumov K, Gomha SM, Zaki ME, Alshehri FF, Al Shehri ZS, Dera AA (2026) Enzyme kinetics-guided evaluation of thiazine hybrids targeting \u03b1-amylase and \u03b1-glucosidase with in vivo validation. Chemico-Biol Interact 11:112124","journal-title":"Chemico-Biol Interact"},{"key":"962_CR54","doi-asserted-by":"crossref","first-page":"135351","DOI":"10.1016\/j.molstruc.2023.135351","volume":"1284","author":"S Khan","year":"2023","unstructured":"Khan S, Ullah H, Hussain R, Khan Y et al (2023) Synthesis, in vitro bio-evaluation, and molecular docking study of thiosemicarbazone-based isatin\/bis-schiff base hybrid analogues as effective cholinesterase inhibitors. J Mol Struct 1284:135351","journal-title":"J Mol Struct"},{"key":"962_CR55","doi-asserted-by":"crossref","first-page":"148369","DOI":"10.1016\/j.ijbiomac.2025.148369","volume":"19","author":"S Khan","year":"2025","unstructured":"Khan S, Iqbal T, Abass KS, Alzahrani E, Gomha SM, Zaki ME, Alshehri FF, Al Shehri ZS, Kashtoh H (2025) Oct) Macromolecular scaffolds with nitrogen\u2013sulfur motifs: Dual \u03b1-glucosidase and urease inhibition with molecular docking and mechanistic evaluation. Int J Biol Macromol 19:148369","journal-title":"Int J Biol Macromol"},{"key":"962_CR56","doi-asserted-by":"crossref","first-page":"142261","DOI":"10.1016\/j.molstruc.2025.142261","volume":"1338","author":"S Khan","year":"2025","unstructured":"Khan S, Iqbal T (2025) A new synthetic approach for determination of thiadiazole clubbed sulfonamide as diabetic therapeutic with in silico modeling and kinetic study. J Mol Struct 1338:142261","journal-title":"J Mol Struct"},{"issue":"1","key":"962_CR57","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1007\/s10822-026-00839-w","volume":"40","author":"S Khan","year":"2026","unstructured":"Khan S, Habib MA, Iqbal T, Alzahrani E, Bibi A, Din NU, Ibrahim AB, Kayumov K (2026) Computationally driven discovery of thieno-pyridine thiadiazoles: a synthesis, DFT, docking and dynamics roadmap toward multitarget antidiabetic therapy. J Comput Aided Mol Des 40(1):135","journal-title":"J Comput Aided Mol Des"},{"issue":"6","key":"962_CR58","doi-asserted-by":"crossref","first-page":"1383","DOI":"10.1021\/jacsau.2c00085","volume":"2","author":"J Yu","year":"2022","unstructured":"Yu J, Su NQ, Yang W (2022) Describing chemical reactivity with frontier molecular orbitalets. JACS au 2(6):1383","journal-title":"JACS au"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00962-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00962-8","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00962-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T19:15:50Z","timestamp":1792178150000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00962-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,16]]},"references-count":58,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["962"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00962-8","relation":{},"ISSN":["1573-4951"],"issn-type":[{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,16]]},"assertion":[{"value":"12 July 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"6 October 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Conflict of interest","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"256"}}