Probing the structure of human tRNA₃^Lys in the presence of ligands using docking, MD simulations and MSM analysis.

ABSTRACT: The tRNA₃^Lys, which acts as a primer for human immunodeficiency virus type 1 (HIV-1) reverse transcription, undergoes structural changes required for the formation of a primer-template complex. Small molecules have been targeted against tRNA₃^Lys to inhibit the primer-template complex formation. The present study aims to understand the kinetics of the conformational landscape spanned by tRNA₃^Lys in apo form using molecular dynamics simulations and Markov state modeling. The study is taken further to investigate the effect of small molecules like 1,4T and 1,5T on structural conformations and kinetics of tRNA₃^Lys, and comparative analysis is presented. Markov state modeling of tRNA₃^Lys

SUBMITTER: Uppuladinne MVN 

PROVIDER: S-EPMC10467029 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature