In silico docking researches of some human proteins with anthranoids

Anthranoids have diverse biological effects in the cell through interactions with proteins like receptors, enzymes or transporter proteins [1]. Anthranoids and their effect mechanisms have been a major focus of research activities recently. Still their molecular targets and mechanism of their therapeutic activities are poorly understood. In this study, angiotensin converting enzyme (ACE) [2], casein kinase II α (CKIIα) [3], human myosin light chain kinase member 4 (MYLK4) [4] were selected as targets for main anthranoids from hundreds of scanned proteins as being potential molecular targets of anthranoids by using an in silico docking approach [5] and then computationally determined their relative binding energies to anthranoids isolated from Rumex patientia (Polygonaceae) and Rhamnus frangula (Rhamnaceae). The main anthranoids were docked and docking results were compared. According to the docking results for CKIIα and human MYLK4 emodin and rhein anthraquinone aglycones showed the lowest binding energy respectively wheras glucofrangulin B showed the lowest binding energy at the interaction with ACE. This work aims to determine important anthranoids with wide range of activity including several important receptors or enzymes. These molecules offering a broad therapeutic window may become novel therapeutic agents of future potential drugs.

References:

[1] Srinivas G, Babykutty S, Sathiadevan PP, Srinivas P (2007) Medicinal Research Reviews 27: 591 – 608

[2] Hyun SK, Lee H, Kang SS, Chung HY, Choi JS (2009) Phytother Research 23: 178 – 184

[3] Litchfield DW (2003) Biochem J 369: 1 – 15

[4] Greenman C, Stephens P, Smith R et al (2007) Nature 446: 153 – 158

[5] Trott O, Olson AJ (2010)J Comput Chem 31: 455 – 461