The Computational Analyses, Molecular Dynamics of Fatty-Acid Transport Mechanism to the CD36 Receptor: The Outcomes of the Mutation K164A on the Binding Domain, Structure and Function

Abstract

The transmembrane glycoprotein CD36, which is responsible of the metabolic disorders, and the elevated intake of fat induces lipid buildup, is a multifunctional scavenger receptor signaling those functions in high-affinity tissue uptake of long-chain fatty acids. In this study, we used series of molecular dynamics simulations of the wild type and mutants types K164A CD36 protein interacting with one Palmitic acid (PLM) besides simulations of the wild type interacting with the three PLM to find out the mechanism of the functioning of the complex CD36/Fatty acids and the unraveling of the role of the mutation. Additionally we determined whether Lys164, mostly exposed to protein surface, played important roles in fatty acid uptake. These simulations revealed, the conformational changes induced by Lys164 residue and the altered interactions induced by the mutagenesis of surface lysine that was badly influencing the folding, utility, solubility, and stability form of the variant. Furthermore, Lys164 residue provided the structural basis of forming an opening at the region of principal portal for the dissociation of palmitic acid. The results of our simulations revealed hole two fatty acids found in CD36 cavity structure and it was the most preferred to CD36 structure stabilization.

Intermolecular Mechanism and Dynamic Investigation of Avian Influenza H7N9 Virus’ Susceptibility to E119V-Substituted Peramivir–Neuraminidase Complex

“…The focus of this present study is to computationally investigate the intermolecular mechanisms of E119V-substituted NA on peramivir. We employed conventional molecular dynamic simulations MD of 250 nanoseconds on the wildtype (WT) and the E119V mutation, and carried out subsequent post-MD analyses, such as root mean square deviation (RMSD), root mean square fluctuation (RMSF), hydrogen bond analysis, binding free energy calculations and the radius of gyration and principal component analysis (PCA) [ 34 , 35 ]. This study promises to offer contributory insight and additional knowledge to enhance future drug designs and help in the fight targeted at controlling the avian influenza H7N9 virus.…”