i hope to get a real molecular simulator
ChemBio3D is good (part of ChemBioOffice). can run MMF94 optimizations on your molecules to orient them into their lowest energy conformation (i.e. the most likely structure). can even run "molecular dynamics" simulations and watch the atoms wiggle around due to thermal motion,
also has structure <-> name support. Draw a structure, get its IUPAC name. And type an IUPAC/common name in and it can give you a structure.
is there anywhere i can get more help with structure design ?;
There is no real "structure design bible". Generally you need some knowledge of the "shape" of the binding site (i.e. early opioid chemistry mapped out the general shape of the mu opioid receptor well before its protien sequence was found) either by analysis of a large number of drugs and their potencies, or nowadays by direct "imaging" of the receptors with a high affinity ligand docked.
Once the binding site and its topology is known (which parts prefer positive charges, negative charges, aromatic rings, lipophilic groups etc) then ligands can be engineered not only for binding affinity but also for ADMET purposes (Absorbtion/Distribution/Metabolism/Excretion/Toxicology). Maybe the compound works well in cell culture but is poorly absorbed or rapidly metabolized. Maybe it produces some side effect that is undesirable. Also certain structures take more complicated reactions to produce so cost may be a factor to optimize. and so on....
Nowadays if you want to be an amateur drug designer (and not just gaffy, the equivalent of monkeys playing with a molecular model kit) I would suggest you get familiar with software like Chemdraw and then learn how to use protien docking software. You provide a receptor structure (many have been found nowadays) and it attempts to "fit" molecules into the binding site and predicts how well they will fit. better fit = better binding. (Figuring out whether it is an agonist or not isn't as easy tho)
What are your metabolic routes to recycle benzoylecgonine? I just drink a monster with BENZOIC acid and am wired up again
1. the amount of benzoic acid consumed in drinks is negligible
2. monster has caffeine and sugar
3. benzoylecgonine needs to react with
methyl alcohol to form cocaine not benzoic acid. if the benzoate splits from cocaine you get ecgonine methyl ester. so unless you drink wood alcohol on a regular basis, no cocaine is going to form.
4. there is always more water and cocaine present vs methanol and benzoylecgonine so the esterase enzymes will preferentially hydrolise cocaine rather than re-form it