In silico studies of four anthraquinones of senna alata l. as potential antifungal compounds

Senna alata L. is a traditionally used medicinal plant for dermatophyte infections. The use of Senna alata leaves as an antifungal agent has been implicated in a considerable number of published ethno pharmacological studies. Some of these studies have mentioned the possible role of anthraquinone or its derivatives as the active agents. The present study was aimed to discover the role of four anthraquinones named aloe-emodin, chrysophanol, emodin, and rhein as the antifungal compounds through in silico molecular docking studies. For this purpose, Lanosterol 14-α-demethylase (CYP51) has been utilized as the protein target which is one of the key enzymes of sterol biosynthesis and essential for the metabolism of fungi. According to Glide docking score of Schrödinger Maestro program, aloeemodin (-7.81), chrysophanol (-7.493) and rhein (-8.518) showed higher score than the native drug fluconazole (-6.856) while the other compound emodin (-6.717) showed a little less docking score. Furthermore, the selected compounds were subjected to drug likeliness prediction and absorption, distribution, metabolism, excretion, toxicity (ADME/T) analysis to predict their possible potential to be utilized as a naturally derived antifungal agent. The compounds were evaluated based on Lipinski’s rule of five and found to be satisfactory as they fulfilled all the criteria. Finally, ADME/T analysis gave a clear indication of their pharmacokinetic parameters.