anti-serine/threonine-protein kinase-4 potential of some cannabis extract compounds: in silico study

The increasing prevalence of diabetes is one of the most critical health challenges worldwide. serine/threonine-protein kinase-4 (stk4) is vital not only in various cellular processes, but also in diabetes. cannabis is a plant species that contains multiple medicinal compounds. this study examined whether the six compounds found in cannabis extract can inhibit the stk4 protein present in diabetes. the crystallized structure (pdb format) of cannabis extract compounds was obtained from the pubchem database and used as ligands. using the mm2 method, the ligand's structure was optimized. autodockvina was employed to assess the ligand's effectiveness as an inhibitor against the active site of stk4 chains (a and b). the results generated were analyzed and evaluated using discovery studio v16.1.0 software. toxicity prediction of the best inhibitor was done by protox-ii. the best affinity was obtained against 6yat -chain a by -9.1 kcal/mol. the highest diversity of links was also reported in ligand c with 6yat -chain a. hydrogen bonds were established with 6yat -chain a against tyrosine: 104, arginine: 245, and phenylalanine: 244, indicating the effectiveness of delta (9)-tetrahydrocannabinolic acid against chain a of 6yat. toxicity prediction showed that all pharmacokinetic parameters of the ligand c molecule are in the acceptable range. our study provided valuable information about newly identified inhibitors for the treatment of diabetes. the findings of this study indicated that the delta (9)-tetrahydrocannabinolic acid molecule could be used as a novel stk4 inhibitor in future studies.