Erna Wulandari
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Research Interests
Erna Wulandari has a total of 8 co-authors. Here are the top co-authors by number of shared publications:
- Andrea Tirta Wening
Department of Pharmacy, School of Medicine and Health Sciences, Atma Jaya Catholic University of Indonesia, Jakarta 14440, Indonesia
1 shared publication - Atthar Luqman Ivansyah
Inorganic and Physical Chemistry Division, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung 40132, Indonesia
1 shared publication - Dion Notario
Atma Jaya Catholic University of Indonesia, Jakarta, Indonesia
1 shared publication - Eko Adi Prasetyanto
Atma Jaya Catholic University of Indonesia, Jakarta, Indonesia
1 shared publication - Enade Perdana Istyastono
Research Center for Cheminformatics and Molecular Modeling, Atma Jaya Catholic University of Indonesia, North Jakarta, Indonesia
1 shared publication - Kellie Irlianto
Department of Pharmacy, School of Medicine and Health Sciences, Atma Jaya Catholic University of Indonesia, Jakarta 14440, Indonesia
1 shared publication
Latest Publications
- Open Access
Unravelling Rational Design of Molecularly Imprinted Polymer for Selective Mitragynine Isolation from Kratom: Quantum Mechanical, Molecular Dynamics, and Experimental Insights
Mitragyna speciosa, commonly referred to as kratom, is known for its active compound, mitragynine, which is classified as a new psychoactive substance. The availability of mitragynine standards remains a challenge, highlighting the need for effective and efficient methods for isolating this compound from kratom. This study aimed to computationally design a molecularly imprinted polymer (MIP) for the selective isolation of mitragynine. Computational studies were conducted using the B3LYP def2TZVP method with DFT-D4 dispersion, and the results were verified by a laboratory experiment and a molecular dynamics study. The study revealed that methacrylic acid was the optimal monomer for MIP interactions in methanol. Laboratory experiments, employing the association constant and Job plot methods, confirmed that methanol was the ideal solvent for the pre-polymerization complex, with an equilibrium template-to-monomer ratio of 1:3. Radial distribution function analysis from molecular dynamics simulations further supported that the 1:3 template-to-monomer ratio was optimal, aligning with experimental findings. This study’s findings suggest that computational analysis may be employed for the rational design of improved MIPs and for further laboratory investigation into the selective isolation of mitragynine from plants.
Open AccessUnravelling Rational Design of Molecularly Imprinted Polymer for Selective Mitragynine Isolation from Kratom: Quantum Mechanical, Molecular Dynamics, and Experimental Insights
Mitragyna speciosa, commonly referred to as kratom, is known for its active compound, mitragynine, which is classified as a new psychoactive substance. The availability of mitragynine standards remains a challenge, highlighting the need for effective and efficient methods for isolating this compound from kratom. This study aimed to computationally design a molecularly imprinted polymer (MIP) for the selective isolation of mitragynine. Computational studies were conducted using the B3LYP def2TZVP method with DFT-D4 dispersion, and the results were verified by a laboratory experiment and a molecular dynamics study. The study revealed that methacrylic acid was the optimal monomer for MIP interactions in methanol. Laboratory experiments, employing the association constant and Job plot methods, confirmed that methanol was the ideal solvent for the pre-polymerization complex, with an equilibrium template-to-monomer ratio of 1:3. Radial distribution function analysis from molecular dynamics simulations further supported that the 1:3 template-to-monomer ratio was optimal, aligning with experimental findings. This study’s findings suggest that computational analysis may be employed for the rational design of improved MIPs and for further laboratory investigation into the selective isolation of mitragynine from plants.