Molecular docking and in vitro studies of soap nut trypsin inhibitor (SNTI) against phospholipase A2 isoforms in therapeutic intervention of inflammatory diseases.

Abstract:

:Therapeutic value of allelochemicals in inflammatory disorders and the potential drug targets need to be elucidated to alleviate tissue and vascular injury. Natural anti-inflammatory agents are known to cause minimal adverse effects. Presence of different secondary metabolites (allelochemicals), protease inhibitors like soap nut trypsin inhibitor (SNTI) from Sapindus trifoliatus and allied compounds from natural sources cannot be blithely ignored as natural therapeutics. In the present study, SNTI, a prospective protease inhibitor isolated from the seeds of Sapindus trifoliatus were subjected to docking against three isoforms of Phospholipase A2 (PLA2) molecules of the inflammatory pathways which are localized in the membrane, cytosol and pancreas. Eleven ligand molecules were selected from Sapindus trifoliatus and docked against membrane, cytosolic and pancreatic PLA2. Cytosolic PLA2 showed a strong inhibition by Kampferol, a secondary metabolite from seed endosperm of Sapindus trifoliatus. SNTI showed best interaction with membrane PLA2 in both in silico as well as in in vitro studies. SNTI showed IC50 value of 29.02 μM in in vitro assay. Docking interaction profiles and in vitro studies validate selected molecules from Sapindus trifoliatus as immunomodulators and can mollify inflammatory responses.

journal_name

Int J Biol Macromol

authors

Sirisha GVD,Vijaya Rachel K,Zaveri K,Yarla NS,Kiranmayi P,Ganash M,Alkreathy HM,Rajeh N,Ashraf GM

doi

10.1016/j.ijbiomac.2018.03.139

subject

Has Abstract

pub_date

2018-07-15 00:00:00

pages

556-564

eissn

0141-8130

issn

1879-0003

pii

S0141-8130(17)34567-1

journal_volume

114

pub_type

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