Universitas Indonesia Conferences, Asian Federation for Pharmaceutical Sciences (AFPS) 2019

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Molecular Dynamics Simulation of Liposome and Caffeine for Designing of Drug.
Wike Widasari

Last modified: 2019-07-25


Liposomes are a drug delivery technology to improve drug efficacy and safety. Liposomesare amphiphilic vesicles that have polar and non-polar parts. This allows liposomes to carryhydrophilic and hydrophobic drugs. Caffeine is a psychoactive substance called xanthinealkaloid which has poor skin penetration properties. This is because caffeine has hydrophilicproperties. So to increase the concentration of caffeine in the deeper layers of the skin,vesicles such as liposomes are needed. The process of making conventional liposomes takesa long time, is complicated and can produce toxins from the residues of organic solventsused. Molecular dynamics simulations can overcome the limitations of making conventionalliposomes by visualizing molecular bonds and analyzing the properties of liposomes basedon interactions between bonds. Caffeine molecules will be combined with cholesterolmolecules and DPPC (1,2-dipalmitoyl-sn-glycero-3-phosphocholine) phospholipids.Molecular dynamics simulations are carried out on Caffeine and liposomes with thecomposition of Cholesterol - DPPC (1: 1; 1: 2; 1: 4) which is heated by 323 K in a virtualbox of 100 Å and produced at 125 ns. The system will be processed using amber.Visualization results in bonding between molecules to form a dense collection, imperfectbonds between molecules in the form of a hollow ball. This is due to computer limitationsand the need for suitable solvents. While the results of analysis obtained from the threeliposomes above are stable at 323 K and Cholesterol - DPPC (1: 4) has the most dense bondand the smallest volume is 44.7 Å X 43.4 Å X 58.8 Å (X , Y, Z). The potential energy of thethree liposomes will decrease which indicates energy balance in all liposomes.