EVALUATION OF ANTIMALARIAL ACTIVITY OF 4-METHOXYBENZOYL NEOLIGNAN DERIVATIVES THROUGH A MOLECULAR DOCKING STUDY AGAINST CHLOROQUINE-SENSITIVE AND -RESISTANT PROTEINS
Penulis/Author
Sugeng Triono, S.Si., M.Si. (1); Prof. Drs. Jumina, Ph.D. (2); Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (3); Prof Dr.dr. Eti Nurwening Sholikhah, M.Kes. (4)
Tanggal/Date
20 2022
Kata Kunci/Keyword
Abstrak/Abstract
In the present work, a molecular docking approach was conducted to investigate the antimalarial activity of neolignan
derivatives with 4-methoxybenzoyl substituent (N1-N10) against chloroquine-sensitive and -resistant proteins. It was
found that the neolignan derivatives were able to interact with the amino acid residues of Ala16, and Ser167/Tyr170
in the active site of the chloroquine-sensitive protein. On the other hand, the interactions of the neolignan derivatives
with Arg59, Arg122, and Phe116/Ser120 residues were observed in the active site of the chloroquine-resistant protein.
Most neolignan derivatives had stronger interaction than the native ligands in the active sites of both proteins. Among
the evaluated neolignan derivatives, N9 and N8 compounds gave the strongest binding energy against the active sites
of chloroquine-sensitive and -resistant proteins, respectively. These findings demonstrate that the presence of the nitro
group in the neolignan structure is crucial for its inhibitory activity against chloroquine-sensitive and -resistant
proteins.
