Monosaccharide induced temporal delay in cholesterol self-aggregation

Abstract

Self-assembly of cholesterol (CHL) is infamous for its diverse deleterious effects on human health. Clinical research over several decades indicates that a diet rich in CHL typically leads to arterial plaques, cataracts and gall stones among others. Carbohydrates like the β-glucans efficiently lower serum CHL, possibly by inhibiting CHL absorption in the digestive tract. Using molecular dynamics simulations, we explore how β-D-glucose (BGLC), the building block of β-glucans, interferes with CHL aggregation. BGLC slows down CHL diffusion and disrupts the formation of the robust hydrophobic CHL assembly. Estimation of the translational entropy of the CHL molecules shows the extent of retardation induced by BGLC. Coordination numbers obtained from the adjacency matrix and collective variable analysis of the packing of the CHL molecules in presence of BGLC show the time evolution of CHL aggregation. In presence of BGLC, small isolated CHL islands form, consolidate and disintegrate over time as compared to the blank CHL system. The predominance of smaller CHL clusters is an effect of the significant retardation of the translational motion of CHL molecules induced by BGLC.

Communicated by Ramaswamy H. Sarma

Keywords:

• Glucose
• cholesterol
• inhibition
• aggregation
• self-assembly
• molecular dynamics

Acknowledgement

The authors gratefully acknowledge the computing time provided on the high performance computing facility, Sharanga, at the Birla Institute of Technology and Science – Pilani, Hyderabad Campus. DR is thankful to the Science, Engineering and Research Board (SERB, India) for generous funding (Project ID: CRG/2018/000949). RH acknowledges DST Inspire program (Application No.: DST/INSPIRE/03/2019/000306) for providing Ph.D. fellowship.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Department of Science and Technology, India (DST-Inspire Program), Science and Engineering Research Board, India (SERB-CRG).