Pharmacokinetics prediction and drugability assessment of diphenylheptanoids from turmeric (Curcuma longa L).
Cheminformatics approaches are currently not employed in any of the spices to study the medicinal properties traditionally attributed to them. The aim of this study is to find the most efficacious molecule which do not have toxic effects but at the same time have desired pharmacokinetic profile. In the present study of the class 'diphenylheptanoids' from turmeric, cheminformatics methods were employed to predict properties such as physicochemical properties, Absorption, Distribution, Metabolism, Toxicity (mutagenicity, rodent carcinogenicity and human hepatotoxicity). These studies confirmed that curcumin and its derivatives cause dose-dependent hepatotoxicity. The results of these studies indicate that, in contrast to curcumin, few other compounds in turmeric such as compounds (8) and (9) [refer text], exhibit better activities and are drugable and do not have any side-effects.
Balaji
S
S
Indian Institute of Spices Research, Calicut-673 012, Kerala, India. blast_balaji@rediffmail.com
Chempakam
B
B
D000475:Alkenes / Q000737:chemistry / Q000378:metabolism / Q000493:pharmacokinetics*; D000818:Animals; D001713:Biphenyl Compounds / Q000378:metabolism / Q000493:pharmacokinetics* / Q000633:toxicity; D001798:Blood Proteins / Q000378:metabolism; D001812:Blood-Brain Barrier; D018938:Caco-2 Cells; D015197:Carcinogenicity Tests; D019295:Computational Biology; D030024:Curcuma / Q000737:chemistry*; D003474:Curcumin / Q000031:analogs & derivatives* / Q000737:chemistry / Q000493:pharmacokinetics* / Q000633:toxicity; D019389:Cytochrome P-450 CYP2D6 / Q000378:metabolism; D004285:Dogs; D006801:Humans; D007408:Intestinal Absorption; D008099:Liver / Q000187:drug effects; D051379:Mice; D008954:Models, Biological; D009152:Mutagenicity Tests; D010539:Permeability; D051381:Rats; D012869:Skin Absorption; D012995:Solubility
D000475:Alkenes; D001713:Biphenyl Compounds; D001798:Blood Proteins; D019389:Cytochrome P-450 CYP2D6; D003474:Curcumin