Add time:08/06/2019         Source:sciencedirect.com

The molecular orbital (MO) reactivity indices of a new potent reversible anticholinesterase (anti-ChE) agent, Suberogorgin (S), and its derivatives (S-E; S-OH, α and β forms; S-H, α and β forms also) were calculated using the MNDO method; and their anti-ChE activities against Torpediniforms Narcline timilei (Torpedo) acetylcholinesterase (AChE) were studied. It was found that the energy of lowest unoccupied MO (Elumo), nucleophilic frontier orbital charges (fnr) of C4 and C5 (double bond) and the net charges of C9 (carbonyl carbon) andC13 (carboxyl carbon) were related to the anti-ChE activity of S. By esterification of the carboxyl group, hydrogenation of the double bond or reduction of the carbonyl group, the MO reactivity indices will be changed and, then, the anti-ChE activities will be weakened. On the basis of the structure-activity relationship (SAR) of S and its derivatives, the active groups of S were sought and a possible schematic diagram of the interaction of S with the active sites of AChE was suggested.

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