yep - its another one of that type
but they have at least tried to investigate some of the downstream factors like water solubility and bio-availability and liver metabolism to try to at lest shortlist those that look most promising
overall these type of in computer only simulations are done as a low cost way( compared to laboratory wet experiments - or in-vivo experiments ) to do the initial drug discovery phase - which is mostly about
finding candidates for further research - i.e. thinning down a list from hundreds or thousands of possible compounds to 10 or 20 that look the most promising - its not meant to be the final stage that says "this is a good candidate for drug development" - more - "if we have limited resources to do the next phase of actual wet experiments then these 10 or 20 are those that we think are the ones most worth spending those resources on"
sequence would be along the lines of:
computer simulations=>wet lab tests=>animal drug trials=>human phase1 trials =>human phase2 trails
the availability of specialist Large language model AI tools is speeding up this type of work - (the prediction of molecular docking is a v complex mathematical probability and affinity calculation with a large number of variables ) - which could be why we are seeing more of these type of studies in recent years
i do not know what proportion of candidate substances found this way eventually prove to be useful in practical terms - or make it to an approved drug - it could be as high as 25% or as low as 1%
the authors do seem to have gone about
as far as is possible in terms of simulating or evaluating the compounds in computer models - but there are still a large number of unknowns in terms of factors that may preclude the substances from being effective or safe treatments
in case anyone reading is tempted to source and take these things - one note of caution
- as highlighted by the authors
paper said...
Finally, toxicity prediction revealed that compounds 02, 03, and 07 can induce skin sensitization, and compounds 04 and 06 might provoke hepatotoxicity; therefore, precautions should be taken before applications of these selected compounds.
so these type of studies are best viewed as early drug discovery stages - and do not tells us enough about
safety or efficacy to know if they can be used as treatments - so i would treat any findings with suitable caution.
a possible exception might be if there is long traditional use of herbs containing these substances from which some degree of safety and dosing information can be gleaned.
this might at least go some way towards answering the safety question - but perhaps not the efficacy one - but if a herb containing the target substance has been used for 1000's of years - then one could at least do a suck it a see trial without too much fear of toxicity