In silico study of the therapeutic potential of nor-cucurbitacins from Mareya micrantha (Benth) Müll. Arg: An approach on DFT theory and ADME predication

In the context of the valorization of African medicinal resources, this study proposes a theoretical evaluation of the physicochemical, electronic, thermodynamic and pharmacokinetic properties of three nor-cucurbitacins (Marmicranthine B glucoside, Marmicranthine A glucoside, Marmicranthine B) isolated from Mareya micrantha, a medicinal plant commonly used in Ivory Coast. The analysis was carried out using density functional theory (DFT) with the base 6-31++G(d,p) and ADME prediction tools (SwissADME). The results show that the three compounds exhibit good thermodynamic stability, particularly enhanced in aqueous media for Marmicranthine A glucoside and Marmicranthine B, as well as a significant increase in their polarity (dipole moment) in this same medium, suggesting a better affinity for biological environments. The HOMO-LUMO gaps remained high and constant, reflecting good electronic stability. In terms of pharmacokinetics, Marmicranthine B glucoside and Marmicranthine B generally complied with Lipinski's rules and appeared to be good candidates for oral administration, while Marmicranthine A glucoside showed significant gaps limiting its bioavailability. These results indicate that Marmicranthine B glucoside and Marmicranthine B have promising potential for further therapeutic development as natural bioactive agents.