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OJBTM
Online Journal of
Bioinformatics©
Established 1995
ISSN 1443-2250
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
ABSTRACT
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