In Vitro Cytotoxic Evaluation and Detoxification of Monocrotaline ( Mct ) Alkaloid : An In Silico Approach

The toxic effect of monocrotaline alkaloid, purified from Crotalaria retusa was conducted on VERO and HeLa cell lines under in vitro environment. The experimentation resulted that monocrotaline was toxic at high concentration (>60μg/ml) of purified monocrotaline. LD50 values of pure monocrotaline against VERO and HeLa cell lines as 60.5 and 58.8μg/ml were observed respectively. During current investigation, the monocrotaline and its modified imprints are analyzed in silico for evaluating their bioaccumulation, bioavailability, toxicity, druglikeness and biotransformation properties using bioinformatics tools such as OECD QSAR Tool Box, LAZAR, PASS online, OSIRIS and UM-BBD pathway predictions. Several molecular imprints were screened for possible toxicity reduction, but only five of them have significant reduction. The 5 th molecular imprint in which reduction of oxygen at 7' and 9' positions of the pyrrole ring was found as triumphant imprint, which showed significant toxicity reduction and bio-availability accompanied by druglikeness property of 5.76 with low confidence level of hepatic necrosis. The 5 th imprint of monocrotaline showed a considerable drugscore of 0.93 with OSIRIS analysis. Current research findings are obliging for further exploration of mode of action of monocrotaline using animal models.