Abstract

Molecular dynamics (MD) simulation is an emerging in silico technique with potential applications in diverse areas of pharmacology. Over the past three decades MD has evolved as an area of importance for understanding the atomic basis of complex phenomena such as molecular recognition, protein folding, and the transport of ions and small molecules across membranes. The application of MD simulations in isolation and in conjunction with experimental approaches have provided an increased understanding of protein structure-function relationships and demonstrated promise in drug discovery. In this study, Molecular dynamics simulations are applied from structure function relationships to αn advanced fragment-based multi-dimensional chemico-informatic drug discovery approach on a ex vivo derivation and expansion of human neuropoietic cell progenitors using highly conserved poly-peptidomimic linked-pharmacophores targeted to neural pathways for neurodegenerative disease modeling.

Keywords

Molecular dynamics, simulations, structure, function relationships, drug discovery, Ex vivo, derivation, expansion, human neuropoietic cell progenitors, highly conserved poly-peptidomimic, linked-pharmacophores, neural pathways, neurodegenerative, disease modeling, advanced fragment-based, multi-dimensional, chemico-informatic, approach, molecular dynamics simulations, Cytochrome P450, Drug-drug interactions, Genetic polymorphism, Drug design, Allosteric binding sites, Cryptic binding sites.