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Online Journal of Bioinformatics©
22 (3): 269-277, 2021.
In Silico elastase anti-trypsin model for inhibition of emphysema.
Raghavan Rajashekaran1, Charanya Muralidharan2, Sathyabaarthi Ravichandran2, Umashankar Vetrivel2
1Birla Institute of Technology and Science, Pilani Goa Campus, Goa, 2Center for Bioinformatics, Vision Research Foundation, Sankara Nethralaya, Chennai, India
Rajashekaran R, Muralidharan C, Ravichandran S, Vetrivel U., In Silico elastase anti-trypsin model for inhibition of emphysema, Onl J Bioinform., 22 (3): 269-277, 2021. Emphysema is caused by reduced human neutrophil elastase (HNE) inhibitors causing tissue destruction and structural changes to alveoli. Intravenous Alpha 1 Anti Trypsin (A1AT) boosts HNE but is subject to non-adaptive pharmacodynamics. HNE and A1AT residues were compared with serine protease mapped and docked. A1AT revealed residues Arg196, Asp280, Arg281, Arg282, Leu353 and Ser359 of A1AT interacted with Tyr96, Val99, Asn100, Arg207,T yr215, Gly208, and Cys210 of HNE. We found that lead compound (R)-(4-carbamimidoyl-phenylamino)-[5-ethoxy-2-fluoro-3-[(R)-tetrahydro-furan-3-yloxy]-phenyl]-acetic acid (ligand 346) could inhibit blood coagulation factor binding with HNE. To confirm protein-ligand 346 docking with human neutrophil elastase HNE was compared with heparin control binding energy of -8.9134 Kcal/mol. CID6102769, CID 23646455 and CID10224813 binding energies were -9.0617, -9.08081 and -9.01617 Kcal/mol, respectively. CID 6102769 bound Gly197 and Arg20, CID 23646455 Ser189 and Val206 and CID10224813 with V99 and R169.
Key words: Emphysema, lung elastase, anti-trypsin, 3D, docking.