Saturday , 8 May 2021

Docking Analysis of Potent Inhibitors Lipooxygenase as Potential Anti-Inflammatory Agents

C. Buvana a*, R. Sureshb, A. Sumathyc , Jothia
a*aDeparment of Pharmaceutical chemistry, Grace college of Pharmacy, Palakkad, Kerala.

bDepartment of Pharmacy, Faculty of Engineering and Technology, Annamalai University, Chidambaram, Tamilnadu, India
cDeparment of pharmaceutical chemistry, Prime college of pharmacy, Palakkad, kerala

The present work adds to the efforts to obtain new synthetic 5-hydroxyflavone with potential biological activity. Five new synthetic 5-hydroxyflavone were obtained. A series of 2,5 dihydroxy acetophenone linked with substituted benzaldehyde  were computationally designed and energy minimized. The molecular properties were calculated from suitable computational tools. These ligands were investigated for drug like properties by calculating Lipinski’s rule of five using molinspiration. All of the derivatives showed a zero violations of the rule of 5 which indicates good bioavailability. These compounds were docked into the active site of lipooxygenase , (PDB code- IN8Q) using auto dock docking software which showed good binding energy for the enzyme, when compared with the binding energies of standard drug diclofenac sodium( -3.63 kcal/mol.) Among all the designed ligands, the ligand IV showed more binding energy values (-7.14Kcal/mol) . In future we planned to synthesise these ligand and to screen for their anti inflammatory activity.

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