Articles Accepted

IN SILICO MOLECULAR DOCKING STUDY OF CONSTITUENTS FROM APPLE AND PASSION FRUIT FOR THE TREATMENT OF IBD TARGETING INFLAMMATORY PATHWAY
by Mr. S K Kanthlal, 24 Jul 2019

Inflammatory bowel disease (IBD) is a group of inflammatory conditions of the colon and small intestine with greater prevalence among the Indian population. Our focus is to explore and compare the therapeutic potential of phytoconstituents from apple and passion fruit by assessing the affinity with the target sites such as JAK/STAT signaling, MPO and iNOS by molecular docking studies. In this investigation ADMET prediction and drug-likeness was also conducted to screen out the best fit ligand. The in-silico studies displayed considerable binding affinity of few constituents especially phloretin, quercetin from apple and chrysin, luteolin from passion fruit in the selected targets. Ligands of phenolic nature displayed highest inhibitory activity by forming strong hydrogen bonding and Vander Waals force with the amino acid residues of the target protein. Our computational study provides that constituents in apple showed better effect than passion fruit.

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November 2020
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