IN SILICO LIGAND-BASED 2D PHARMACOPHORE GENERATION FOR H+/K+ ATPASE INHIBITORS
Objectives: 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.
Methods: 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.
Results: 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.
Conclusion: Study concludes that the model that is designed has three Hydrogen bond acceptors, one Hydrogen bond donor and one hydrophobic domain. This research will thus help in designing new drugs for the treatment of peptic ulcer disease.
Peer Review History:
Received 9 September; Revised 12 September; Accepted 13 September, Available online 15 September 2017
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Average Peer review marks at initial stage: 6.5/10
Average Peer review marks at publication stage: 8.5/10