DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs

Abstract

Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported. Theoretical investigations, in the frame of DFT, are done using the new method of the betulinic acid solvatomorph molecule extraction from the corresponding molecular crystal, based on typical fragmentation scheme and chemical connectivity. For all electrons, a localized basis set of Gaussian type functions TZVP and local gradient corrected functional BP86 were used. Good correlation was found between the calculated and experimental data. Slight differences in the lattice modes spectral range (0-200 cm-1) from experimental Raman spectra suggest slight differences in the crystalline network and highlight the powerful Raman approach in evidencing BA pseudo-polymorphs or solvatomorphs. Data obtained suggest that incorporated solvents to the solvates generaly induced changes in crystal symmetry, intermolecular arrangements, stoichiometry and hydrogen bonding interactions of the analysed solvatomorphs.

Portal Vein Thrombosis in Patients with Liver Cirrhosis: What Went Wrong?

“…69,70 Interesting studies related to effects of natural compounds, such as pentacyclic triterpenes highlighted their antithrombotic potential similar to prostaglandin (PG)I 2 receptor agonists and shed a new light upon betulinic acid, already known for many other beneficial effects in liver diseases including NAFLD. 71,72 The fact that only a half of PVT patients of the present study received ACT during hospitalization did not reflect neither in short term outcome, nor in higher rates of in hospital complications or death of the other half. Given the vast majority of PVT+ patients had chronic, non-obstructive PVT forms could at least explain why even without ACT, a low rate of complications and in hospital deaths was observed.…”