Unveiling molecular insights: in silico exploration of TLR4 antagonist for management of dry eye syndrome.

ABSTRACT:

Background

Dry eye disease is the most commonplace multifractional ocular complication, which has already affected millions of people in the world. It is identified by the excessive buildup of reactive oxygen species, leading to substantial corneal epithelial cell demise and ocular surface inflammation attributed to TLR4. In this study, we aimed to identify potential compounds to treat of dry eye syndrome by exploring in silico methods.

Methods

In this research, molecular docking and dynamics simulation tests were used to examine the effects of selected compounds on TLR4 receptor. Compounds were extracted from different databases and were prepared and docked against TLR4 receptor via Autodock Vina. Celastrol, lumacaftor and nilotinib were selected for further molecular dynam

SUBMITTER: Sudhakar K 

PROVIDER: S-EPMC11086362 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature