Chiang Mai Journal of Science

Molecular Docking Study of Chromone Derivatives as Dual Inhibitor Against Plasmepsin II and Falcipain-2

Paper Type	Contributed Paper
Title	Molecular Docking Study of Chromone Derivatives as Dual Inhibitor Against Plasmepsin II and Falcipain-2
Author	Chirattikan Maicheen, Jiraporn Ungwitayatorn
Email	jiraporn.ung@mahidol.ac.th
Abstract:  Malaria remains a major problem to human health and necessitates the need to continue the search for new effective drugs. In this study, a series of chromone compounds with potent antimalarial activity have been subjected to docking simulation study in order to preliminary evaluate the potential as dual inhibitor against plasmepsin II (PM II) and falcipain-2 (FP-2). The results revealed that compound 45 exhibited the best binding affinity (binding energy = -9.03 kcal/mol) to PM II and showed high binding affinity to FP-2 (binding energy = -7.43 kcal/mol). Compound 47 showed the strongest binding affinity (binding energy = -8.00 kcal/mol) against FP-2 and high binding with PM II (binding energy = -6.73 kcal/mol). Both compounds showed more tightly binding than the known dual PM II and FP-2 inhibitors, i.e., fisetin (binding energy = -6.53 and -4.97 kcal/mol against PM II and FP-2, respectively) and myricetin (binding energy = -5.51 and -4.78 kcal/mol against PM II and FP-2, respectively). Thus, chromone series have the potential to be a new class of antimalarial drug with dual PM II and FP-2 inhibitory activity.
Start & End Page	98 - 113
Received Date	2019-04-25
Revised Date
Accepted Date	2019-07-23
Full Text	Download
Keyword	molecular docking, chromone derivatives, plasmepsin II, falcipain-2, dual inhibitor
Volume	Vol.47 No.1 (January 2020)
DOI
SDGs
View:560 Download:407