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This research aims to construct 5,6,7,8\u2010tetrahydronaphthalene\u20101,3\u2010dicarbonitrile (THNDC) and 1,2,3,4\u2010tetrahydroisoquinoline\u20106,8\u2010dicarbonitrile (THIDC) derivatives via the cyclization of three easily obtainable reactants under an environmentally benign mortar and pestle grinding technique. Notably, the robust route offers an esteemed opportunity for the introduction of multi\u2010substituted benzenes and ensures the good compatibility of bioactive molecules. Furthermore, the synthesized compounds are investigated using docking simulations with two representative drugs (<jats:bold>6c<\/jats:bold> and <jats:bold>6e<\/jats:bold>) for target validation. The physicochemical, pharmacokinetic, drug\u2010like properties (ADMET), and therapeutic friendliness characteristics of these synthesized compounds are computed.<\/jats:p>","DOI":"10.1002\/cbdv.202201224","type":"journal-article","created":{"date-parts":[[2023,2,20]],"date-time":"2023-02-20T07:39:58Z","timestamp":1676878798000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["A New and an Eco\u2010Friendly Approach for the Construction of Multi\u2010Functionalized Benzenes with Computational Studies"],"prefix":"10.1002","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0724-9314","authenticated-orcid":false,"given":"Thirupathi","family":"Damera","sequence":"first","affiliation":[{"name":"Chemistry Division Department of H&amp;S CVR College of Engineering  Mangalpally, Ibrahimpatnam, Hyderabad, Telangana 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