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Rigid and Flexible docking studies on optically pure (R,R) and (S,S)-1-Phenylpropane-1,2-diamines.
P. YowanJeba Raj, T. Vidhyasagar and K. Rajeswari
The mixture of bio-active isomeric candidates, viz., (R,R)- and (S,S)-1-Phenylpropane-1,2-diamines (1-PPDAs) were synthesized and theiroptical puritywere achieved by optimized chiral transformation. The model chemistry for those(components)were docked with four different receptor modelssuch as 2CSC, 4CSC, 3EWC and 3EWD. Two different docking modes,viz., Rigid and Flexible were used for studying the docking interactions using Argus Lab 4.0. The interacting residues and their different representations were encountered using PyMOLviewer and the Ramachandran’s plots for free protein model and that with specified interacting residues from the docked receptors (and their back-bone structure plots for residues) were visualized using Discovery studio software. The hydrophobicity plots for every successive 5-residuecountswere also predicted for the selected receptor models to know their bio-molecular potency for best docking. The efficiencies towards the docking modes were well predicted. The overall reports concludes that, the efficiency of the flexible modes were higher than that of the rigid ones. The drug actions of the ligand candidates with the sarcoma receptors are higher than that of carcinoma receptors. Interestingly, most of the times, the binding poses for (R,R)-candidates were found to be higher than that of the other. Key words:homo-dichiraldiamines, chiral transformation, rigid docking, flexible docking, interacting residues.[Full Text Article]