Molecular docking and molecular dynamics studies of fusidic acid derivatives as antimalarial agents

1.Abstract

Malaria is known as the most prevalent parasitic disease and also the most significant health threats in tropical regions. Recently, there is no vaccine that treats malaria effectively, and thus chemotherapy must be utilized to treat this disease. Hence, since the resistance of the parasite to the current drug is increased, the development of a new drug still becomes a major area of interest. One of an antibiotic that is potential to be developed as an antimalarial agent is fusidic acid. Fusidic acid is known to have in vitro antiplasmodial activity against Plasmodium falciparum with a unique way of interaction. In this study, we aimed to investigate the feasibility of fusidic acid derivatives as the candidate of an antimalarial agent by using molecular docking and molecular dynamics. In the beginning, several derivates of fusidic acid are selected according to the ability in inhibiting the target. The binding pose of the candidate with the target is explored by using molecular docking simulation and be validated by using molecular dynamics simulation. The binding energy between candidate and target is also calculated by using MM-PBSA method.

2.Keywords
Molecular docking, molecular dynamics, fusidic acid, antimalarial agent.
3.Objective

To investigate the feasibility of fusidic acid derivatives as the candidate of an antimalarial agent by using molecular docking and molecular dynamics.

4.Methodology

Firstly, several fusidic acid derivatives are selected according to the binding score of molecular docking simulation. Also, the interaction between candidate and target is evaluated. The binding pose obtained from docking is validated by using molecular dynamics simulation. The binding energy between candidate and target is evaluated by using MM-PBSA method.

5.Team

Isman Kurniawan

6.Computation plan (required processor core hours, data storage, software, etc)

Storage: 1 TB
Core number: 48 core
Software: Autodock vina, Gromacs

7.Source of funding
-
8.Target/outputs
International Journal
9.Date of usage
29/10/2018 - 31/10/2019
10.Gpu usage
-
11.Supporting files
12.Created at
22/10/2018
13.Approval status
approved