Identification of Lead Molecules in Garcinia mangostana L. Against Pancreatic Cholesterol Esterase Activity: An In Silico Approach


Hypercholesterolemia is one of the major risk factors for the development and progression of atherosclerosis. Hence, inhibitors of cholesterol absorption have been investigated for decades as a strategy to prevent and treat cardiovascular diseases associated with hypercholesterolemia. Cholesterol esterase (CEase) in pancreatic juice plays a vital role in the hydrolysis of dietary cholesterol esters to cholesterol and fatty acids. Since inhibition of CEase might lead to a reduction of cholesterol absorption, an attempt is made in this study to identify lead molecules of Garcinia mangostana by the in silico approach. The study employed software applications viz., AutoDock 4.2 and GOLD Suite of Programs 5.2. The study revealed the efficacy of three compounds viz., epicatechin, euxanthone, and 1,3,5,6-tetrahydroxy-xanthone, which exhibited least binding energy in AutoDock and moderate scoring in GOLD. The molecular properties as well as biological activity of these three compounds were predicted by molinspiration prediction tool. The results show the crucial role of polyphenolic compounds to limit the activity of CEase. The drug-likeness prediction revealed the prospects of the identified lead molecules as potential drug candidates.

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The corresponding author acknowledges KSCSTE for Emeritus fellowship and financial assistance. We also acknowledge Rev. Dr. Tomy Joseph Padinjareveettil (Principal, SB College, Changanassery), Dr. P.G. Latha, and Dr. P. N. Krishnan (Jawaharlal Nehru Tropical Botanic Garden & Research Institute, Thiruvananthapuram) for their comprehensive help and support.

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Correspondence to George Kadakasseril Varghese.

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Varghese, G.K., Abraham, R., Chandran, N.N. et al. Identification of Lead Molecules in Garcinia mangostana L. Against Pancreatic Cholesterol Esterase Activity: An In Silico Approach. Interdiscip Sci Comput Life Sci 11, 170–179 (2019).

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  • Garcinia mangostana
  • Cholesterol esterase
  • AutoDock
  • GOLD
  • Epicatechin
  • Euxanthone
  • Tetrahydroxy-xanthone