IN SILICO LIGAND-BASED 2D PHARMACOPHORE GENERATION FOR H+/K+ ATPASE INHIBITORS
Journal Title: UNKNOWN - Year 2017, Vol 2, Issue 4
Abstract
At the beginning of the 20th century, Peptic Ulcer became the most prevalent disease as non-steroidal anti-inflammatory drugs (NSAIDs) proved ineffective. Researches proved proton pump inhibitors as most successful drugs for the treatment of peptic ulcer. Hence, a ligand based pharmacophore was generated on Ligand Scout based on fifteen selected H+/K+ ATPase inhibitors. A pharmacophore model with three Hydrogen bond acceptors, one Hydrogen bond donor and one Hydrophobic Domain was developed. The distance between these features was estimated on Visual Molecular Dynamics (VMD) software. The range between HBA-HBD was found to be 1.89-2.96A. The range between HBD-HP was 4.00-5.46A and range between HP-HBA was 1.89-2.96A. This research study will thus help in designing new and effective drugs for the treatment of peptic ulcer disease.
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