STUDY OF SPECTRAL PROPERTIES, ANTITUMOR POTENTIAL AND TOXICOLOGICAL PROFILE OF SKIMMIANINE ALKALOID BY NON-EMPIRICAL AND IN SILICO METHODS
In this article, the IR spectra of skimmianine alkaloid were calculated using the Hartree-Fock (HF) method in different basis sets.
The results showed that the 6-31G basis set gave the closest results to the experimental values. Also, the electronic properties of
the molecule were analyzed using semi-empirical methods (RM1, PM3) and the toxicological and pharmacological profile was
analyzed using in silico platforms (GUSAR, CLC-Pred, ADVERPred). Skimmianine showed high cytotoxicity (Pa=0.559) against
glioblastoma cells and antibacterial activity against clinically relevant pathogens.
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