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Analysis of the binding and interaction patterns of 100 flavonoids with the Pneumococcal virulent protein pneumolysin: An in silico virtual screening approach | Abstract
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Abstract

Analysis of the binding and interaction patterns of 100 flavonoids with the Pneumococcal virulent protein pneumolysin: An in silico virtual screening approach

Author(s): Udhaya Lavinya B., Manisha P., Sangeetha N., Premkumar N., Asha Devi S., Gunaseelan D. and Sabina E. P.

Pneumococcal infection is one of the major causes of morbidity and mortality among children below 2 years of age in under-developed countries. Current study involves the screening and identification of potent inhibitors of the pneumococcal virulence factor pneumolysin. About 100 flavonoids were chosen from scientific literature and docked with pnuemolysin (PDB Id.: 4QQA) using Patch Dockprogram for molecular docking. The results obtained were analysed and the docked structures visualized using LigPlus software. It was found that flavonoids amurensin, diosmin, robinin, rutin, sophoroflavonoloside, spiraeoside and icariin had hydrogen bond interactions with the receptor protein pneumolysin (4QQA). Among others, robinin had the highest score (7710) revealing that it had the best geometrical fit to the receptor molecule forming 12 hydrogen bonds ranging from 0.8-3.3 Å.