{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T08:11:21Z","timestamp":1776759081106,"version":"3.51.2"},"reference-count":57,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2024,9,4]],"date-time":"2024-09-04T00:00:00Z","timestamp":1725408000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100015747","name":"University Grants Commission of Bangladesh","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100015747","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp; Biodiversity"],"published-print":{"date-parts":[[2024,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>In the present work, a new class of thiazole\u2010isatin\u20101,2,3\u2010triazole hybrids (<jats:bold>5\u2009a<\/jats:bold>\u2013<jats:bold>5\u2009p<\/jats:bold>) and precursor alkyne hybrids (<jats:bold>6\u2009a<\/jats:bold>\u2013<jats:bold>6\u2009d<\/jats:bold>) has been reported with their <jats:italic>in\u2010silico<\/jats:italic> studies. After structural identifications using different spectroscopic technique such as FTIR, <jats:sup>1<\/jats:sup>H and <jats:sup>13<\/jats:sup>C NMR and HRMS, the synthesized hybrids were explored for their biological potential using molecular docking and molecular dynamics calculations. Molecular docking results revealed that compound <jats:bold>5\u2009j<\/jats:bold> showed maximum binding energy i.\u2009e. \u221210.3 and \u221212.6\u2005kcal\/mol against antibacterial and antifungal enzymes; <jats:bold>1KZN<\/jats:bold> (<jats:italic>E. coli<\/jats:italic>) and <jats:bold>5TZ1<\/jats:bold> (<jats:italic>C. albicans<\/jats:italic>), respectively. Molecular dynamics simulations for the best molecule (100\u2005ns) followed by PBSA calculations suggested a stable complex of <jats:bold>5\u2009j<\/jats:bold> with <jats:bold>5TZ1<\/jats:bold> with binding energy of \u2212118.760\u2005kJ\/mol as compared to <jats:bold>1KZN<\/jats:bold> (\u221294.593\u2005kJ\/mol). The mean RMSD values for the <jats:bold>1KZN<\/jats:bold> with <jats:bold>5\u2009j<\/jats:bold> complex remained approximately 0.175\u2005nm throughout all the time span of 100\u2005ns in the production stages and is in the acceptable range. Whereas, <jats:bold>5TZ1<\/jats:bold> with <jats:bold>5\u2009j<\/jats:bold> complex, RMSD values exhibited variability within the range of 0.15\u20130.25\u2005nm.<\/jats:p>","DOI":"10.1002\/cbdv.202400914","type":"journal-article","created":{"date-parts":[[2024,7,9]],"date-time":"2024-07-09T10:14:04Z","timestamp":1720520044000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Molecular Docking and Molecular Dynamics Simulations of Synthesized Thiazole\u2010Isatin\u20101,2,3\u2010triazole Hybrids as Promising Inhibitors for DNA Gyrase and Sterol 14\u03b1\u2010Demethylase"],"prefix":"10.1002","volume":"21","author":[{"given":"Vijay","family":"Kumar","sequence":"first","affiliation":[{"name":"Department of Chemistry Guru Jambheshwar University of Science &amp; Technology  Hisar, Haryana 125001 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Priya","family":"Kumari","sequence":"additional","affiliation":[{"name":"Fermentation &amp; Microbial Bitechnology Division CSIR-Indian Institute of Integrative Medicine  Jammu India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sandeep","family":"Yadav","sequence":"additional","affiliation":[{"name":"Department of Chemistry Atma Ram Sanatan Dharma College University of Delhi  New Delhi 110021 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kamlesh","family":"Kumari","sequence":"additional","affiliation":[{"name":"Department of Zoology University of Delhi  Delhi 110007 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sundeep","family":"Jaglan","sequence":"additional","affiliation":[{"name":"Fermentation &amp; Microbial Bitechnology Division CSIR-Indian Institute of Integrative Medicine  Jammu India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"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":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,9,4]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"crossref","unstructured":"K. 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