INSILICO DRUG DESIGN AND DISCOVERY OF NOVEL PANTOPRAZOLE DERIVATES

Abstract

AIM: To develop novel Pantoprazole derivatives using docking studies and determine and compare the binding
efficiency of predicted molecules with standard proton pump inhibitors
MATERIALS & METHODS: ChemDraw Ultra 12.0 software, Discovery studio, software Open bable
Autodock version 4.2 of pyrx software
RESULTS: Molecular docking studies of 12 Pantoprazole derivatives and isometric derivatives were carried
out and the docking scores of 12 compounds fall within the range of -6.21 to -8.73 kcal/mol and the
Pantoprazole derivative of compound 1 and 8 shows better binding energy i.e., -8.73 and -8.43 than the standard
Pantoprazole compound
CONCLUSION: Molecular docking studies for anti-ulcer activity on H+
/K+
- ATP ase enzyme were carried out
on 12 compounds of Pantoprazole derivatives and it is observed that among all derivatives compound 1 showed
significant binding energy (-8.73 ) compared with standard Pantoprazole (-6.21).