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

Douhoré, Gnaoré Yoh Toussaint and Ablé, Anoh Valentin and Yao Bi, Neantien Thilerien and Carraz, Maëlle and Attioua, Koffi Barthélémy and Koné, Soleymane (2025) In silico study of the therapeutic potential of nor-cucurbitacins from Mareya micrantha (Benth) Müll. Arg: An approach on DFT theory and ADME predication. World Journal of Advanced Research and Reviews, 27 (2). pp. 963-971. ISSN 2581-9615

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.