Molecular docking, expounding the regiospecificity, stereoselectivity, and the mechanism of [5+2] cycloaddition reaction between ethereal ether and oxidopyrylium.

Application of molecular electron density theory (MEDT) to investigate the [5+2] cycloaddition reaction between oxidopyrylium and ethervinylether, we discovered that oxidopyrylium is an electrophile and ethervinylether is a nucleophile by an examination of conceptual DFT indices. Analysis of energetical parameters shows clearly that this cycloaddition is both regio- and stereoselective, which is extremely consistent with the experience. Topological analysis of the electron localization function (ELF) has shown that this [5+2] cycloaddition is achieved by a two-step, single-step mechanism along the most favored route. Aside from that, docking outcomes show that the (1–20) oxabicyclo[3.2.1]octene derivatives have a significant anti-HIV potential. [ABSTRACT FROM AUTHOR]