1Faculty of Pharmacy, Universitas Wahid Hasyim, Semarang50236, Indonesia
2Research Center for Pharmaceutical Ingredient and Traditional Medicine, National Research and Innovation Agency (BRIN), Serpong, Tangerang Selatan15354, Banten, Indonesia
3Research Center for Computing, National Research and Innovation Agency (BRIN), Cibinong, Bogor16911, Indonesia
4Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta55281, Indonesia
5Department of Materials Science and Engineering, Chonnam National University, Republic of Korea
6Faculty of Pharmacy, Universitas Islam Sultan Agung, Semarang50112, Indonesia
7Doctoral Program of Chemistry, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Sumedang45363, Indonesia
*Corresponding Author E-mail: anita@unwahas.ac.id
Six chalcone derivatives C1-C6 were docked, simulated, synthesized, and tested for potential antibacterial activity. The docking results exhibited that all chalcones had lower binding energy than Piperacillin (-1.06 kcal/mol) in a range of -4.44 to -4.98 kcal/mol. Those compounds have similar hydrogen bond interactions with Piperacillin in the amino acids residue of Asn464. Compounds C3, C4, and C6 following the molecular dynamics simulation demonstrated greater stability than Piperacillin during the 50 ns simulation time. The synthesis of chalcones C3, C4, and C6 compounds has been successfully carried out through Claisen-Schmidt condensation and the products yield 91.2%, 93.6%, and 94.7%, respectively. Subsequently, based on the inhibition test, compound C6 exhibited higher antibacterial activity against MRSA than compounds C3 and C4. Compound C6 inhibited at 2 and 4% concentrations, with inhibition diameters of 15.4±0.3 and 17.4±0.23 mm, respectively. In conclusion, compound C6 demonstrated moderate antibacterial activity toward MRSA bacteria.
Molecular docking, Molecular dynamics, Chalcone, MRSA, Antibacterial
