Modeling and Docking Studies of Toll Like Receptor 7 From Homo Sapiens with Biosynthetic Compounds Rutin and Kaempferol
Keywords:
Toll like receptor 7, modeling, molecular dynamics, Homo sapiens, docking studiesAbstract
Toll-like receptors (TLRs) serve as signaling molecules that identify pathogen-associated molecular patterns (PAMPs) as well as damage-associated molecular patterns (DAMPs), and are expressed by various skin cells including keratinocytes and melanocytes, which are the main cell types involved in both non-melanoma and melanoma skin cancers. A three dimensional model of Toll like receptor 7 from Homo sapiens was generated using 5GMF, as a template with Modeller9v7. With the aid of molecular mechanics and dynamic methods models were generated and checked by Procheck and 3D graph. After energy minimization, the 3D structure of Toll like receptor 7 was compared with a template, and with the aid of the molecular mechanics and molecular dynamics methods, the final models were obtained. Flexible docking studies were performed using a Toll like receptor 7 that is highly expressed with natural inhibitors Rutin and Kaempferol. The results indicated that ARG283, PRO284, LEU286, ILE523, PHE535, MET567, HIS645 in Toll like receptor 7 are important determinant residues in binding process as they have strong hydrogen bonding with these compounds indicating that these are potent inhibitors of toll like receptor 7.
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