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In silico screening of natural compounds from Curcuma amada Roxb for inhibition of Helicobacter pylori: Molecular docking, dynamics and ADMET studies
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| Author:
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AFRAA AQEEL ZACKRIA, BALA MOHAN SIVANI, PRIYANKA VENKATESH, RAMYA PATTABIRAMAN, S BIRENDRA KUMAR, PARASURAMAN P, G DIVYASHRI, T P KRISHNA MURTHY
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| Abstract:
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Helicobacter pylori affect nearly 50% of the global population with various gastrointestinal diseases including gastric and duodenal ulcers. Owing to the enhanced prevalence of H. pylori resistance to antibiotics, triple regimen therapy and second-line quadruple treatment are proven inappropriate to treat H. pylori infections. Thus, management of H. pylori associated infections necessitates the alternative treatment regime. This study was aimed at identifying inhibitors as potent drugs from the therapeutic herb, Mango ginger (Curcuma amada Roxb.) against selected drug targets of H. pylori. Molecular docking and dynamics were performed to identify potential inhibitors against five drug targets viz., a-carbonic anhydrase, 3-dehydroquinate synthase, peptide deformylase, D-alanine-D-alanine ligase and chorismate synthase. A total of 165 compounds from Curcuma amada Roxb retrieved from public databases were employed for molecular docking studies against selected drug targets. The docking result revealed that the mangiferin displayed stronger interaction through high binding affinities with all the five drug targets. Molecular dynamics simulations analysis revealed that mangiferin and the drug-target complex achieved good stability during the simulation time of 100ns. Taken together, the study identified mangiferin as a potential drug candidate to treat H. pylori infections as an alternative to current treatments.
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| Keyword:
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Helicobacter pylori, Curcuma amada Roxb, Mangiferin, Molecular Docking, Molecular Dynamic Simulation.
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| EOI:
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-
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| DOI:
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https://doi.org/10.31838/ijpr/2022.14.01.020
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| Download:
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