Molecular Dynamics Simulation of Cholesterol and Cholesteryl Hemisuccinate and Analysis of Their Structural and Dynamical Properties

Posted: 19 Feb 2020

See all articles by Durba Roy

Durba Roy

BITS Pilani Hyderabad Campus

Rituparna Hazra

Independent

Date Written: February 19, 2020

Abstract

Cholesterol is one of the well-known lipids responsible for coronary heart diseases by forming plaque inside the artery wall and thereby increasing the blood pressure, therefore, studying the timescale of this aggregation process is really an important as well as interesting so that the process can be prevented before-hand using food sources such as oat and barley (mainly polysaccharides) without any side effect as produced by statin based drugs. Varying concentrations of cholesterol and cholesteryl hemisuccinate have been simulated in neat solvent water using NAMD and spontaneous formation of aggregates has been observed where large aggregates take longer time to form. The aggregates show an asymmetric shape with a C1 point group. Radial distribution function plots show the close proximity of the molecules and the Fourier transform of this function gives the corresponding structure factor. The translational diffusion of the cholesterol monomers shows higher diffusion than that of cholesteryl hemisuccinate at the simulation temperature of 310 K whereas the behavior in terms of rotational diffusion is almost the same for both of them. Rotational anisotropy decay related to the second order rotational correlation function shows a double exponential decay for both the monomer and the aggregate where the short component is responsible for liberational motion and the long component corresponds to the full rotation.

Keywords: Cholesterol aggregate, RDF, Structure factor, Diffusion

JEL Classification: Z

Suggested Citation

Roy, Durba and Hazra, Rituparna, Molecular Dynamics Simulation of Cholesterol and Cholesteryl Hemisuccinate and Analysis of Their Structural and Dynamical Properties (February 19, 2020). Proceedings of International Conference on Drug Discovery (ICDD) 2020, Available at SSRN: https://ssrn.com/abstract=3540865

Durba Roy (Contact Author)

BITS Pilani Hyderabad Campus ( email )

Shameerpet
Hyderabad
Hyderabad, Telangana 500078
India

Rituparna Hazra

Independent ( email )

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