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Online Journal of Bioinformatics©
Volume 23 (1):93-103, 2022.
In silico drug inhibition of elastase for treatment of emphysema.
Raghavan Rajashekaran1, Charanya Muralidharan2, Sathyabaarthi Ravichandran2 , Umashankar Vetrivel2
1Birla Institute of Technology and Science, Pilani Goa Campus, 2Center for Bioinformatics, Vision Research Foundation, Sankara Nethralaya, Chennai, India
Rajashekaran R, Muralidharan C, Ravichandran S, Vetrivel U., In silico drug inhibition of elastase for treatment of emphysema, Onl J Bioinform., 23 (1):93-103, 2022. Emphysema is a chronic obstructive pulmonary condition, due to imbalance in elastase and endogenous inhibitors. Reductions in neutrophil elastase inhibitors is caused by destruction and disorientation of alveoli. Current treatment procedures involve intravenous administration of alpha 1 anti trypsin to manage inhibition of elastase. However suggest resistance to this drug. We report In silico inhibition by protein- protein interaction analysis for lead compounds finding that structural analogs of ligand of Coagulation Factor VII, CID23646455, CID6102769 and CID10224813 exhibited strong interaction with elastase inhibitors compared to current drugs. These compounds had binding energies of -9.08081 Kcal/mol, -9.0617 Kcal/mol and -9.01617 Kcal/mol, respectively.
Key words: Emphysema; HNE; A1AT; Pharmocophore; Docking