Diverse Ligands for Mycobacterial CYP124 Identified from Plant and Marine Compounds
The Supplementary Information for the Manuscript "Diverse Ligands for Mycobacterial CYP124 Identified from Plant and Marine Compounds" by the authors. Molecular Docking of compounds into the CYP124 active site was performed in the Flare 10.0.1 program (Cresset Group, UK). The .pdb files defining the structures of complexes. The Molecular Dynamic investigation of CYP124 interactions with HD-4 and 15β-octaol, molecular docking was performed using Molecular Operating Environment CCG version 2020.09 (MOE) (Montreal, Canada). The .pdb file defining the optimized structures of complexes. The .moe file defining the system topology.
Authors
- Timofey V. Malyarenko (ORCID: https://orcid.org/0000-0002-6594-8471)
- Evgeniy O. Yablokov (ORCID: https://orcid.org/0000-0003-3743-8797)
- Leonid A. Kaluzhskiy (ORCID: https://orcid.org/0000-0003-0979-8461)
- Irina Grabovec (ORCID: https://orcid.org/0000-0002-7766-2139)
- Alla A. Kicha (ORCID: https://orcid.org/0000-0002-1371-0103)
- Pavel S. Dmitrenok (ORCID: https://orcid.org/0000-0002-4416-7844)
- E. P. Kozlovskaya (ORCID: https://orcid.org/0000-0002-8110-0382)
- Yuri V. Mezentsev (ORCID: https://orcid.org/0000-0002-9932-515X)
- Vladimir I. Kalinin (ORCID: https://orcid.org/0000-0002-7360-5401)
- Anastasia B. Kozhushnaya (ORCID: https://orcid.org/0000-0001-7974-8158)
- Natalia V. Ivanchina (ORCID: https://orcid.org/0000-0001-9075-8584)
- Darya V. Tarbeeva (ORCID: https://orcid.org/0000-0003-1769-3627)
- Sergey A. Avilov
- E. D. Vasilyeva (ORCID: https://orcid.org/0000-0001-8953-9309)
- А. V. Grudo
- Elena Zelepuga (ORCID: https://orcid.org/0000-0002-0208-2121)
- Tatyana Rutckova
- O.V. Gnedenko (ORCID: https://orcid.org/0000-0002-7426-9235)
- Sophia A. Kolesnikova (ORCID: https://orcid.org/0000-0002-4405-8496)
- Dmitriy K. Tolkanov
- Alexis Ivanov
- A. I. Karputs
- Tatsiana Varaksa
- Alexandra Silchenko
- Natalia Mishchenko
- Sergey Fedoreyev
- Andrei Gilep
Institutions
- Pacific Institute of Bioorganic Chemistry. GB Elyakova Far Eastern Branch of the Russian Academy of Sciences (RU)
- Institute of Biomedical Chemistry (RU)
Publication Details
- Journal
- Zenodo (CERN European Organization for Nuclear Research)
- Published
- 2025-11-24
- DOI
- https://doi.org/10.5281/zenodo.18457185
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 0.00