Abstract
Helicobacter pylori is a major causative factor during severe gastrointestinal disorders which leads to gastric ulcer in turn gastric cancer. Discovery of drugs to control H. pyloriis a difficult task in view of drug resistance developed by the bacterium against continuous exposure to modern drugs. The virtual screening is an important tool which cut down the man power, costand time by aiming at more toward target lead identification. It involves an in silico approach which enables to predict favorable protein–ligand interactions with reasonable accuracy and speed. In this perspective, virtual screening of a set of 51 flavonoid molecules for the inhibition of a key metabolic enzyme peptide deformylase (PDF) was carried out. Nobiletin, silibin, and vitexicarpin have revealed the lowest binding energy of −10.65, −11.46, and −10.37 kJ mol−1, respectively, which indicates high binding affinity with target protein and identified as anti-H. pylori molecules.
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Acknowledgments
Authors are thankful to Registrar, Jnanasahyadri, Kuvempu University, Shankaraghatta-577 451, Shivamogga, Karnataka, India, for providing the facilities to conduct the research work. First author (K.P.R) expresses sincere thanks to DBT, New Delhi for the fellowship. Second author (HM) extend heartfelt thanks to DBT, New Delhi for the award of Rapid Grant for Young Investigator (RGYI).
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Rajesh, K.PG., Manjunatha, H. & Bharath, B.R. Simulated screening of flavonoids as probable anti-Helicobacter pylori drug. Med Chem Res 22, 4537–4546 (2013). https://doi.org/10.1007/s00044-012-0426-y
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DOI: https://doi.org/10.1007/s00044-012-0426-y