1Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University, Indonesia
2Faculty of Pharmacy, Gadjah Mada University, Indonesia
BibTex Citation Data :
@article{JKSA15277, author = {Atiatul Manna and Marlyn Laksitorini and Dwi Hudiyanti and Parsaoran Siahaan}, title = {Molecular Docking of Interaction between E-Cadherin Protein and Conformational Structure of Cyclic Peptide ADTC3 (Ac-CADTPC-NH2) Simulated on 20 ns}, journal = {Jurnal Kimia Sains dan Aplikasi}, volume = {20}, number = {1}, year = {2017}, keywords = {ADTC3; E-cadherin domain EC1; Gromacs; docking}, abstract = {Pengobatan penyakit yang menyerang otak sangat sulit dilakukan karena penghantaran molekul obat menuju otak terhalang oleh molekul-molekul blood-brain barrier (BBB). Untuk mengatasinya telah dikembangkan metode baru dengan memodulasi junction antar sel menggunakan peptida. Salah satu peptida yang diperkirakan mampu memodulasi adalah ADTC3, yang diturunkan dari susunan asam amino kadherin. Modulasi terjadi diduga karena interaksi antara ADTC3 dengan E-kadherin. Pada penelitian ini telah dihitung energi interaksi antara ADTC3 dengan E-kadherin. Metode yang digunakan adalah dinamika molekul (DM) dan molecular docking . Hasil penelitian menunjukkan bahwa peptida siklik ADTC3 (Ac-CADTPC-NH 2 ) hasil simulasi 20 ns (20.000 ns) berinteraksi kuat dengan domain EC1 E-kadherin dengan energy binding sebesar -31,55 kJ.mol -1 dan tetapan inhibisi Ki sebesar 2,96 µM pada konformasi ke-4487. Interaksi yang kuat ini diperkirakan sebagai daya penggerak memodulasi junction antar sel. Interaksi antara ADTC3 dengan E-kadherin terjadi pada situs residu E-kadherin Asp1, Trp2, Val3, Ile4, Lys25, Met92 yang berada pada daerah adhesion arm-acceptor pocket .}, issn = {2597-9914}, pages = {30--36} doi = {10.14710/jksa.20.1.30-36}, url = {https://ejournal.undip.ac.id/index.php/ksa/article/view/15277} }
Refworks Citation Data :
Article Metrics:
Last update:
Elucidating the E‐Cadherin⋯ADTC5 Interactions: A Theoretical Examination of Amino Acid Active Site Binding on the Electronic Level via Density Functional Theory
Docking studies and molecular dynamics simulation of Ipomoea batatas L. leaves compounds as lipoxygenase (LOX) inhibitor
Evaluation of pH Effect on Conformation of Protein Interaction E-Cadherin…ADTC5 Complex: Molecular Dynamic Simulation
In Silico Evaluation: Bioactive Compounds in Soursop Plant (Annona muricata L.) as Caspase-3 Inhibitor for Prostate Cancer
Interaction Studies Between Cyclic Peptide ADT-C3 (Ac-CADTPC-NH2) with E-Cadherin Protein using the Molecular Docking Method Simulated on 120ns
Ab-initio computational study of noncovalent interaction between peptide and alkaline metal ions on HF/6-31 G** level
Design New Compound of Meisoindigo Derivative as Anti Breast Cancer Based on QSAR Approach
Last update: 2024-11-21 22:04:02
The potential of leaf extract of Pangium edule Reinw as HIV-1 protease inhibitor: A computational biology approach
As an article writer, the author has the right to use their articles for various purposes, including use by institutions that employ authors or institutions that provide funding for research. Author rights are granted without special permission.
Author who publishes a paper at JKSA has the broad right to use their work for teaching and scientific purposes without the need to ask permission, including: used for (i) teaching in the author's class or institution, (ii) presentation at meetings or conferences and distributing copies to participants ; (iii) training conducted by the author or author's institution; (iv) distribution to colleagues for research use; (v) use in the compilation of subsequent authors' works; (vi) inclusion in a thesis or dissertation; (vi) reuse of part of the article in another work (with citation); (vii) preparation of derivative works (with citation); (viii) voluntary posting on open websites operated by authors or author institutions for scientific purposes (follow the CC BY-SA License).
Authors and readers can copy and redistribute material in any media or format, and mix, modify, and build material for any purpose but they must provide appropriate credit (provide article citation or content), providing links to the license, and indicate if there are changes.
The authors submitting a manuscript do so on the understanding that if accepted for publication, copyright of the article shall be assigned to Jurnal Kimia Sains dan Aplikasi (JKSA). Copyright encompasses rights to reproduce and deliver the article in all form and media, including reprints, photographs, microfilms and any other similar reproductions, as well as translations.
Reproduce any part of this journal, its storage in the database or its transmission by all forms or media is permitted does not need for written permission from JKSA. However, it should be cited as an honor in academic manners
JKSA and the Chemistry Department of Diponegoro University and the Editor make every effort to ensure that there are no data, opinions, or false or misleading statements published in JKSA. However, the content of the article is the sole and exclusive responsibility of each author.
The Copyright Transfer Form can be downloaded here: [Copyright Transfer Form - Indonesian] [Copyright Transfer Form - English]. The copyright form should be signed originally and send to the Editor in the form of printed letters, scanned documents sent via email or fax.
Adi Darmawan, Ph.D (Editor in Chief)
Editor in chief of Jurnal Kimia Sains dan Aplikasi (JKSA)
Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University
Visitor: View My Stats
Jurnal Kimia Sains dan Aplikasi is indexed in:
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
