Computational analysis of bioactive phytochemicals as potential inhibitors for calcium activated potassium channel blocker, tamulotoxin from Mesobuthus tamulus

Several research works are being carried out on natural medicines because they are cost effective and play a vital role in providing a permanent remedy. Phytochemicals are pharmacologically important source of plant products which targets many diseases especially finding antidote for envenomation. Accidental toxin bite becomes highly lethal due to lack of proper treatment. The red Indian scorpion, Mesobuthus tamulus produces a highly toxic protein called tamulotoxin (TmTx). TmTx blocks the Ca2+ activated K+ ion channels, which is responsible for cellular proliferation and migration. Several antidotes were used for neutralizing the action of scorpion bites because most of the synthetic drugs produce undesirable side effects. In this work, we have found some of the potential lead molecules (chemical compounds and their analogs) obtained from plant source and a series of bioinformatics based studies including computational analogs search, virtual screening, pharmacokinetic profiling and molecular interaction were executed. From this study, we suggest that some of the potential ligands having a therapeutic effect against TmTx protein. This work will help researchers to enhance their analysis toward designing a protocol for antidote based therapy against TmTx protein.