Karthik Dhananjayan, Arunachalam Sumathy, Sivanandy Palanisamy
Karthik Dhananjayan1*, Arunachalam Sumathy2, Sivanandy Palanisamy3
1Department of Pharmacology, Grace College of Pharmacy, Kodunthirapully, Palakkad, Kerala
2Department of Pharmaceutical Chemistry, Grace College of Pharmacy, Kodunthirapully, Palakkad, Kerala
3Department of Pharmacy Practice, KMCH College of Pharmacy, Coimbatore, Tamilnadu
Volume - 6,
Issue - 11,
Year - 2013
Terpenoids and flavonoids were evaluated for Acetylcholinesterase inhibition using in-silico and in-vitro methods. In-silico docking method is carried out using AutoDock 4.2 tools and in-vitro AChE inhibition was based on Ellman method. The protein structure (amino acid sequence) of human AChE is similar to AChE from electric eel was used for the evaluation. The crystal structure of AChE was downloaded from RCSB protein data bank. Terpenoids used for docking study were Ambrein, Geraniol, Limonene. Linalool, and ferulic acid whose lowest binding energy (kcal/mol) was found to be -9.54 kcal/mol, - 5.22 kcal/mol, -5.46 kcal/mol, -5.16 kcal/mol, -5.17 kcal/mol and their supporting IC50 values obtained through in-vitro enzyme inhibition studies were 91 µg/ml ± 0.12, 200 µg/ml ± 0.21, 195 µg/ml ± 0.43, 200 µg/ml ± 0.24, 185 µg/ml ± 0.56 respectively. Flavonoids used for the docking studies were Quercetin, Curcumin, Myricetin, Kaempferol, and Luteolin whose lowest binding energy was found to be -8.34kcal/mol, -8.21 kcal/mol, -8.28 kcal/mol,-7.16 kcal/mol and -8.56 kcal/mol respectively. Tacrine was used as a standard and its lowest binding energy was found to be -7.17 kcal/mol and its corresponding IC50 value was found to be 155 µg/ml ± 0.11. This study revealed the acetylcholine esterase inhibition potential of different commercially available terpenoids and flavonoids.
Cite this article:
Karthik Dhananjayan, Arunachalam Sumathy, Sivanandy Palanisamy. Molecular Docking Studies and in-vitro Acetylcholinesterase Inhibition by Terpenoids and Flavonoids. Asian J. Research Chem. 6(11): November 2013; Page 1011-1017.