{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:21:16Z","timestamp":1791361276630,"version":"4.3.1"},"reference-count":76,"publisher":"Wiley","issue":"20","license":[{"start":{"date-parts":[[2025,8,11]],"date-time":"2025-08-11T00:00:00Z","timestamp":1754870400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemMedChem"],"published-print":{"date-parts":[[2025,10,15]]},"abstract":"<jats:p>\n                    In search of potent inhibitors of\n                    <jats:italic>\u03b1<\/jats:italic>\n                    \u2010glucosidase, adamantane\u2010appended 1,2,3\u2010triazoles (\n                    <jats:bold>4a\u20104f<\/jats:bold>\n                    ,\n                    <jats:bold>6a\u20106f<\/jats:bold>\n                    , and\n                    <jats:bold>8a\u20108f<\/jats:bold>\n                    ) are synthesized using Click reaction. After establishing their structure using spectral studies, all the molecular hybrids are assayed for\n                    <jats:italic>\u03b1<\/jats:italic>\n                    \u2010glucosidase inhibition. Compounds\n                    <jats:bold>6c<\/jats:bold>\n                    (\n                    <jats:italic>IC<\/jats:italic>\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u20098.30 \u00b1 0.33\u2009\u03bcM) and\n                    <jats:bold>6b<\/jats:bold>\n                    (\n                    <jats:italic>IC<\/jats:italic>\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u200914.0 \u00b1 0.16\u2009\u03bcM) exhibit promising inhibition of\n                    <jats:italic>\u03b1<\/jats:italic>\n                    \u2010glucosidase in comparison to reference used (Acarbose,\n                    <jats:italic>IC<\/jats:italic>\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u200913.50 \u00b1 0.32\u2009\u03bcM). Five hybrids show better activity than precursor alkyne (\n                    <jats:italic>IC<\/jats:italic>\n                    <jats:sub>50<\/jats:sub>\n                    \u2009=\u200919.57 \u00b1 0.013\u2009\u03bcM). The role of various covalent linkers between triazole and phenyl ring has been established using structure\u2013activity relationship. The most probable mode of inhibition is studied by docking the most active compound\n                    <jats:bold>6c<\/jats:bold>\n                    and Acarbose within the protein target (PDB ID: 3L4U). Compounds\n                    <jats:bold>2<\/jats:bold>\n                    ,\n                    <jats:bold>6c,<\/jats:bold>\n                    and Acarbose show a docking score of \u22125.048, \u22126.14, and \u221212.118, respectively. Further, molecular dynamics simulations for 100\u2009ns are performed to gain a detailed understanding of the complex stability. Binding energy for both the simulated complexes is calculated using MMGBSA and MMPBSA analysis, where, compound\n                    <jats:bold>6c<\/jats:bold>\n                    exhibits a \u0394\n                    <jats:italic>G<\/jats:italic>\n                    <jats:sub>bind<\/jats:sub>\n                    of \u221215.74 kcal\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    . All the compounds follow\u00a0Lipinski rules of five. This study paves the way for developing small\u2010molecule\u2010based\n                    <jats:italic>\u03b1<\/jats:italic>\n                    \u2010glucosidase inhibitors as potential lead molecules using these hybrid frameworks.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.202500263","type":"journal-article","created":{"date-parts":[[2025,7,8]],"date-time":"2025-07-08T10:29:59Z","timestamp":1751970599000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Adamantane\u2010Appended 1,2,3\u2010Triazole Hybrids: Synthesis and \u03b1\u2010Glucosidase Inhibition Studies through Experimental and In Silico Approach"],"prefix":"10.1002","volume":"20","author":[{"given":"Aman","family":"Ragshaniya","sequence":"first","affiliation":[{"name":"Department of Chemistry Guru Jambheshwar University of Science &amp; Technology  Hisar Haryana 125001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Subhadip","family":"Maity","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry ISF College of Pharmacy  Moga Punjab 142001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lokesh","family":"Kumar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Guru Jambheshwar University of Science &amp; Technology  Hisar Haryana 125001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vivek","family":"Asati","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry ISF College of Pharmacy  Moga Punjab 142001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"family":"Poojita","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology  Kurukshetra Haryana 136119 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Avijit Kumar","family":"Paul","sequence":"additional","affiliation":[{"name":"Department of Chemistry National Institute of Technology  Kurukshetra Haryana 136119 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jayant","family":"Sindhu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, COBS&amp;H CCS Haryana Agricultural University  Hisar Haryana 125004 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1996-9738","authenticated-orcid":false,"given":"Kashmiri","family":"Lal","sequence":"additional","affiliation":[{"name":"Department of Chemistry Guru Jambheshwar University of Science &amp; Technology  Hisar Haryana 125001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,8,11]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1159\/000497580"},{"key":"e_1_2_9_3_1","first-page":"1267691","volume":"2","author":"Qaid M. 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