Integrated in-vitro antioxidant and in-silico anti-apoptotic study of essential oil components of aconitum heterophyllum wall

Abstract

Aconitum heterophyllum Wall. is consumed for its promising medicinal properties in several parts of the world. Present study consists of hydrodistillation, antioxidant potential and in-silico antiapoptotic study of A. heterophyllum oil. Antioxidant activities were evaluated by in-vitro assays namely DPPH, Superoxide anion scavenging and CUPRAC. It was found that the anti-oxidative effect of A. heterophyllum oil was dose dependent up to 200 g/ml. For studying the apoptotic nature of the volatile constituents, in silico studies were carried out using BCL-2 anti-apoptotic receptors (BCL-2, BCL-XL, MCL-1). To understand the cascade of mechanisms leading to apoptosis, NF-?B was also considered. From the comparative study of the constituents with that of the standard inhibitor it has been observed that the constituents show favorable binding affinity for the receptors as in the case of BCL-2 receptor, ?--longipinene has a dock score of -4.26 kcal/mol as comparable to that of standard inhibitor ABT 263 (-4.67 kcal/mol); BCL-XL receptor, neryl acetate has a dock score of -4.05 kcal/mol as compared to ABT 737 (standard inhibitor) which was -9.47 kcal/mol. Best results were observed in the case of NF-?B with ?-fenchol, having the dock score of -4.36 kcal/ mol which shows higher binding affinity of the ?-fenchol molecule for the receptor site as compared to the selective inhibitors parthenolide whose dock score was -3.04 kcal/ mol. In summary, based on our in silico and in vitro results, it can be postulated that essential oil of A.heterophyllum could be used as functional antiapoptotic inhibitor and as natural antioxidant.