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[2\u03c3 + 2\u03c3 + 2\u03c0] Cycloadditions toward Electrophilic \u03c0 Molecules","volume":"73","author":"Domingo","year":"2008","journal-title":"J Org Chem"},{"issue":"15","key":"10.1016\/j.bmc.2021.116213_b0405","doi-asserted-by":"crossref","first-page":"5340","DOI":"10.1016\/j.bmc.2007.04.068","article-title":"The 1,4-naphthoquinone scaffold in the design of cysteine protease inhibitors","volume":"15","author":"Valente","year":"2007","journal-title":"Bioorg Med Chem"},{"issue":"2","key":"10.1016\/j.bmc.2021.116213_b0410","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1111\/cbdd.12941","article-title":"Molecular basis for covalent inhibition of glyceraldehyde-3-phosphate dehydrogenase by a 2-phenoxy-1,4-naphthoquinone small molecule","volume":"90","author":"Bruno","year":"2017","journal-title":"Chem Biol Drug Des"},{"issue":"8","key":"10.1016\/j.bmc.2021.116213_b0415","doi-asserted-by":"crossref","first-page":"1712","DOI":"10.1021\/jm010533y","article-title":"A Common 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Therapeutic Target for Breast Cancer","volume":"11","author":"Sarma","year":"2019","journal-title":"Interdiscip Sci Comput Life Sci."},{"issue":"7","key":"10.1016\/j.bmc.2021.116213_b0445","doi-asserted-by":"crossref","first-page":"1951","DOI":"10.1021\/ci500020m","article-title":"G-mmpbsa -A GROMACS tool for high-throughput MM-PBSA calculations","volume":"54","author":"Kumari","year":"2014","journal-title":"J Chem Inf Model"},{"key":"10.1016\/j.bmc.2021.116213_b0450","doi-asserted-by":"crossref","DOI":"10.1016\/j.jphotobiol.2018.01.016","article-title":"Annonalide and derivatives: Semisynthesis, cytotoxic activities and studies on interaction of annonalide with DNA","volume":"179","author":"Marques","year":"2018","journal-title":"J Photochem Photobiol B Biol."},{"issue":"4","key":"10.1016\/j.bmc.2021.116213_b0455","doi-asserted-by":"crossref","first-page":"266","DOI":"10.2174\/1573409913666170406150905","article-title":"Dynamic Simulation, Docking and DFT Studies Applied to a Set of 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