In silico assessment of the druggability of two novel germacranolides isolated from Capparis decidua (Forsk.) as carbonic anhydrase II inhibitors

Abstract

Novel naturally derived molecules are frequently isolated from different plants with endued biological activities. Nevertheless, druggability studies for most of these molecules have been put on hold due to, in part, the limited quantity of material available from isolation and the expensive lengthy drug development process in the other part. In silico drug discovery has always been an effective approach to reduce the cost and time needed to bring a drug to the market. In the current study, Autodock 4.0 software along with different chemoinformatic tools, namely, PharmMapper, Molinspiration, Metaprint2D and AdmetSAR servers were used to assess the druggability of two novel germacranolides isolated from Capparis decidua (Forsk.). Our findings revealed that these two isolates are potential carbonic anhydrase II (CA II) inhibitors. Interestingly, inhibition of CA II is known to have a vital role in curing different diseases, e.g. neuropathic pain, bipolar disorder, migraine, obesity, osteoporosis and most interestingly tumor. Thus, the two germacranolides could be envisioned as promising drug candidates for curing these aforementioned disorders.