{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T23:36:20Z","timestamp":1792452980806,"version":"4.5.0"},"reference-count":56,"publisher":"Bentham Science Publishers Ltd.","issue":"3","content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["COS"],"published-print":{"date-parts":[[2023,5]]},"abstract":"<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>The studies on the potential usage of benzene sulfonamide derivatives as anticancer\nagents are limited. benzene sulfonamide derivatives are currently used as anticancer agents against different breast\ncancer cell lines, such as MCF-7, lung cancer cells (A549), prostate cancer cells (Du-145), and cervical cells\n(HeLa)<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>A series of new sulfonamide drugs are synthesized by reacting aldehydes thio-semi-carbazones derivatives\nwith benzene sulphonyl chloride to form benzylidene-N-(phenylsulfonyl) hydrazine-1-carbothioamide derivatives.\nStudying the anticancer effects against MCF-7 breast carcinoma cell lines and the antioxidant activities\nof these newly synthesized compounds.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>Studying the anticancer effects against MCF-7 breast carcinoma cell lines and the antioxidant activities\nof these newly synthesized compounds. To study the anti-breast cancer activity of the newly synthesized compounds,\na molecular docking study is used to analyze the binding energy for the nonbonding interactions between\nthe ligands (studied compounds) and receptor (4PYP (pdb code: 4FA2)) against human breast cancer (MCF-7)\ncells. The bioavailability of all studied compounds is confirmed by pharmacological investigations using Mol\ninspiration and absorption, distribution, metabolism, excretion, and toxicity online servers.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The two derivatives, 2-(4- methoxy benzylidene)-N-(phenylsulfonyl) hydrazine-1-carbothioamide (4c)\nand 2-(4-dimethylamino) benzylidene)-N-(phenylsulfonyl) hydrazine-1-carbothioamide (4e) show the most potent\nanticancer effects against MCF-7 breast carcinoma cell lines. Meanwhile, these two derivatives show the\nlowest antioxidant activities.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>The different spectral techniques were used to confirm the structure of the novel synthesized compounds.\nFurther, 2-(4-(dimethyl amino) benzylidene)-N- (phenylsulfonyl)hydrazine-1-carbothioamide (4e) and\n2-(4- methoxy benzylidene)-N-(phenylsulfonyl) hydrazine-1 carbothioamide (4c) were the most potent anticancer\nderivatives against MCF-7 breast carcinoma cell lines. Furthermore, they exhibited the most potent antioxidant\nactivities. Meanwhile, the 2-benzylidene-N-(phenylsulfonyl) hydrazine-1-carbothioamide (4a) and 2-(4-chloro\nbenzylidene)-N-(phenylsulfonyl) hydrazine-1-carbothioamide (4d) had the lowest antioxidant potentials. The estimated\nbinding energies, inhibition constant, intermolecular energies, and reference RMSD produced from docking\nfor all studied compounds were reported. These values showed that all studied compounds formed stable\ncomplexes with the receptor with high binding affinity. It was further noted from the ADMET analysis that compounds\n4c, 4d, and 4e have good absorption, low toxicity in the human liver, and medium BBB penetration.\nHence, these studied compounds (4c-4e) may be suggested as potential compounds against human breast cancer\nMCF-7 cells.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1570179420666221007141937","type":"journal-article","created":{"date-parts":[[2022,10,10]],"date-time":"2022-10-10T04:57:01Z","timestamp":1665377821000},"page":"339-350","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Computational and Molecular Docking Studies of New Benzene Sulfonamide\nDrugs with Anticancer and Antioxidant Effects"],"prefix":"10.2174","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8305-0561","authenticated-orcid":true,"given":"Hussein S.","family":"Mohamed","sequence":"first","affiliation":[{"name":"Chemistry of Natural Products, Research Institute of Medicinal and Aromatic Plants (RIMAP), Beni-Suef University,\nEgypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed A.","family":"Abdelgawad","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, Jouf University, Sakaka, Al Jouf 72341, Saudi\nArabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Momtaz","family":"Hegab","sequence":"additional","affiliation":[{"name":"Chemistry of Natural Products, Research Institute of Medicinal and Aromatic Plants (RIMAP), Beni-Suef University,\nEgypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeinab S.","family":"Hamza","sequence":"additional","affiliation":[{"name":"Chemistry of Natural Products, Research Institute of Medicinal and Aromatic Plants (RIMAP), Beni-Suef University,\nEgypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amany M.","family":"Nagdy","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, Beni-Suef University, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sayed A.","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, Beni-Suef University, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Osama M.","family":"Ahmed","sequence":"additional","affiliation":[{"name":"Physiology Division, Zoology Department,\nFaculty of Science, P.O. 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