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This three\u2010component protocol offers the advantages of an environmentally benign reaction, excellent yield, quick response time, and operational simplicity triggered by the copper catalyst under microwave irradiation. All the synthesized compounds were tested for antiproliferative activity against six human solid tumor cell lines, that is, A549 and SW1573 (nonsmall cell lung), HBL100 and T\u201047D (breast), HeLa (cervix), and WiDr (colon). Among them, six compounds, <jats:bold>5g\u2013j<\/jats:bold>, <jats:bold>5m<\/jats:bold>, and <jats:bold>5p<\/jats:bold>, demonstrated effective antiproliferative action with GI<jats:sub>50<\/jats:sub> values under 10\u2009\u03bcM. Furthermore, density functional theory (DFT) calculations were performed for all the synthesized molecules through geometry optimizations, frontier molecular orbital approach, and molecular electrostatic potential (MESP). The theoretical DFT calculation was performed using the DFT\/B3LYP\/6\u201031+G (d,p) basis set. Moreover, the biological reactivity of all the representative synthesized molecules was compared with the theoretically calculated quantum chemical descriptors and MESP 3D plots. We also investigated the drug\u2010likeness characteristic and absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction. In general, our approach enables environmentally friendly access to 3\u2010imidazolyl indole clubbed 1,2,3\u2010triazole derivatives as prospective antiproliferative agents.<\/jats:p>","DOI":"10.1002\/ardp.202300632","type":"journal-article","created":{"date-parts":[[2023,12,27]],"date-time":"2023-12-27T21:06:15Z","timestamp":1703711175000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Microwave\u2010induced one\u2010pot synthesis of 3\u2010imidazolyl indole clubbed 1,2,3\u2010triazole hybrids as antiproliferative agents and density functional theory study"],"prefix":"10.1002","volume":"357","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2994-983X","authenticated-orcid":false,"given":"Dipakkumar D.","family":"Chudasama","sequence":"first","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4574-5017","authenticated-orcid":false,"given":"Chetan V.","family":"Rajput","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Manan S.","family":"Patel","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jaydeepkumar N.","family":"Parekh","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Harsh C.","family":"Patel","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Navin P.","family":"Chikhaliya","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Adri\u00e1n","family":"Puerta","sequence":"additional","affiliation":[{"name":"BioLab, Instituto Universitario de Bio\u2010Org\u00e1nica Antonio Gonz\u00e1lez (IUBO\u2010AG) Universidad de La Laguna La Laguna Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6268-6552","authenticated-orcid":false,"given":"Jos\u00e9 M.","family":"Padr\u00f3n","sequence":"additional","affiliation":[{"name":"BioLab, Instituto Universitario de Bio\u2010Org\u00e1nica Antonio Gonz\u00e1lez (IUBO\u2010AG) Universidad de La Laguna La Laguna Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1001-8960","authenticated-orcid":false,"given":"Kesur R.","family":"Ram","sequence":"additional","affiliation":[{"name":"Department of Chemistry Sardar Patel University Vallabh Vidyanagar Gujarat India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,12,27]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.7150\/ijms.3635"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2013.04.018"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jscs.2019.12.001"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.3390\/scipharm91020018"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.3389\/fddsv.2022.1072448"},{"key":"e_1_2_7_7_1","first-page":"719","volume":"2","author":"Cooper G. 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