Computational Study of an Antimalarial Quinone Methide Pentacyclic Triterpenoid Derivative Isolated from Salacia leptoclada Tul (Celastraceae)

Issofa Patouossa, Gloria Kabuo Sifa, Jason Thambwe Kilembe, Bienfait Kabuyaya Isamura, Koto-te-Nyiwa Ngbolua, Virima Mudogo, Jules Tshishimbi Muya

DFT calculations and polarizable continuum model are employed to elucidate the structure and reactivity of a naturally occurring quinone methide pentacyclic triterpenoid derivative isolated from Salacia Leptoclada Tul (Celastraceae). Our computational results reveal that the lowest stereoisomer is more stabilized in less polar solvents. The interaction energies between the stereoisomer with water and adenine at B97D3/6-31++G(d,p) amount to -9 kcal/mol and -17 kcal/mol. Furthermore, theoretical spectra of the lowest stereoisomer are first reported for experimental characterization. Molecular docking calculations indicate that the molecule binds in the groove of double-helical DNAs to guanosine and adenosine bases owing to hydrogen interaction.

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  • गूगल ज्ञानी
  • जे गेट खोलो
  • चीन राष्ट्रीय ज्ञान अवसंरचना (सीएनकेआई)
  • उद्धरण कारक
  • ब्रह्मांड IF
  • इलेक्ट्रॉनिक जर्नल्स लाइब्रेरी
  • रिसर्च जर्नल इंडेक्सिंग की निर्देशिका (डीआरजेआई)
  • गुप्त खोज इंजन लैब्स
  • आईसीएमजेई

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