Molecular Docking and Molecular Dynamics Study of Alcoholic Compounds as Mycobactericidal Agents Using InhA, MabA and PanK as Receptors

• DOI: 10.14203/ann.bogor.2018.v22.n2.101-115
• Publication Date: 2019-01-08T07:57:33Z
• Authors: Gita Syahputra; Arwansyah Arwansyah; Wien Kusharyoto
• Keywords: INHA; Docking (animal)

Tuberculosis (TB) infection is one of the primaryinfectious diseases in many developing countries; even there are minor cases some developed countries. TB spread through air and ismore probable when using improper disinfectant on medical laboratory equipment which related to research. The appropriate disinfectants commonly usedin can reduce risk transmission disease. Alcoholic compoundsare common with a broad spectrum activity towardsmicrobes,viruses, fungus. We employed molecular docking dynamics simulation support virtual screening ligand-receptor complex binding observation searching for an mycobactericidal agent.Based analysis dynamics, pentadecanol has potency as agent PanK itsspecific receptor. Gibbs free energy (∆G) interaction PanKhas been found be -5.5 kcal/mol. Molecular at 300K 1 atm 5 ns showed little change confirmation site, whilepentadecanolwas still being bound by its siteon PanK.