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Full-Text Articles in Physical Sciences and Mathematics
Design And Synthesis Of Novel Sultams: A Family Of Non-Nucleoside Reverse Transcriptase Inhibitors And Modeling Studies Of A Rhodium Catalyst, Riyam Kafri
Doctoral Dissertations
3-Phenyl-2,3-dihydro-1,2-benzisothiazole 1,1 dioxide (NSC108406), identified as an HIV-1 reverse transcriptase inhibitor, is chosen for lead optimization. A series of analogues are docked using SYBYL FlexiDock into both wild-type (wt) reverse transcriptase (RT) and Tyr181 --> Cys181 (Y181C) RT, from the dataset of efavirenz (Sustiva®) bound to the enzyme. Minimizations using genetic algorithms are performed, and the lowest energy conformations are evaluated. Five structures emerge as good fits either in both enzymes or only in Y181C RT. 3-(m-Cyclopropylphenyl)- and 3-(isopropylfuranyl)-2-methyl-2,3- dihydro-1,2-benzisothiazole 1,1-dioxides do not exhibit improved binding in wt RT over efavirenz. In the Y181C pocket, the furanyl ring …