In silico drug-likeness, biological activity and toxicity prediction of new 3,5-bis(hydroxymethyl)tetrahydro-4H-pyran-4-one derivatives

This paper presents the results of predicting drug-likeness, biological activity, and toxicity for 8 new derivatives 3,5-bis(hydroxymethyl)tetrahydro-4H-pyran-4-one using bioinformatic methods. The physicochemical pharmacokinetic parameters studied compounds were determined, in silico screening activity prediction their carried out. Physicochemical evaluated Molinspiration Cheminformatics service. It was found that 1–11 corresponded to Lipinski’s rule drug-like compounds. As predicted Molinspiration, compound 4 exhibits significant as a possible enzyme inhibitor G-protein coupled receptor ligand. Compound 6 is active an ion channel modulator. Virtual PASS identified with potential antidiabetic (1–3, 5–8) treatment phobic disorders dementias (1–5, 7, 8, 11). 1 can potentially act substrate CYP2H, inhibitors enzymes peptidase group are 1, 3, 4, 6, 11. result QSAR based on LD50 values calculated ProTox-II, 10 belongs class 6; 1–3, 5 belong 5th toxicity; 9 4th class. 3. Compounds 1–9 do not exhibit toxicities shown ProTox-II models. 11 may be carcinogenic.