401
Volume 5, Issue 10: Special Issue
(EJAR)
ISSN: 2181-2020
MPHAPP
THE 6TH INTERNATIONAL SCIENTIFIC AND PRACTICAL
CONFERENCE
“
MODERN PHARMACEUTICS: ACTUAL
PROBLEMS AND PROSPECTS
”
TASHKENT, OCTOBER 17, 2025
in-academy.uz
MIXED-LIGAND COMPLEX OF COBALT WITH GLUTARIC ACID AND
NICOTINAMIDE (CoGANA) MOLECULAR DOCKING ANALYSIS
G’oyibnazarova M.A.
Pulatova G.U.
Fatxullayeva M.
Jumabaev F.R.
Tashkent Pharmaceutical Institute, Uzbekistan
e-mail: g.u.pulatova.@mail.ru, phone: +99894-695-52-25
https://doi.org/10.5281/zenodo.17340327
Relevance:
Glutaric acid (pentanedioic acid) is an aliphatic organic compound used as a raw
material in the synthesis of anticancer drugs and antibiotics, pharmaceutical and chemical products,
as well as a model compound for understanding metabolic disorders and hereditary enzyme
deficiencies. Cobalt, being a component of vitamin B12, forms complexes, and its deficiency leads
to anemia. Therefore, the synthesis of a complex compound involving glutaric acid, nicotinamide,
and cobalt, followed by an analysis of its physicochemical and pharmacokinetic properties, is an
important research task.
Objective of the study:
To determine, from the perspective of energy efficiency, the most
stable conformations of the mixed-ligand cobalt complex with glutaric acid and nicotinamide
(CoGANA) when interacting with target proteins.
Materials and methods:
The molecular docking analysis of the CoGANA molecule was
carried out using Biovia DS Visualizer software and the CB-Dock 2 web server.
Results and discussion:
Molecular docking is one of the main in silico research methods,
enabling the development of new and effective drugs. At the beginning of our study, protein structures
with the following PDB ID numbers: 1SCZ, 3WD0, 4LEP, 5RVW, 5RVX, 5RVY, 5RVZ, 5RVW1,
5RVW0, and 6SV1 were downloaded in .pdb format from the Protein Data Bank (PDB)
(
). Afterward, the binding efficiency of CoGANA with these proteins and the
formation of stable conformations were determined. For this, water molecules and heteroatoms,
particularly existing ligands, were removed from the protein structures using Biovia DS Visualizer,
cleaned, and saved in .pdb format for further stages [1]. The cleaned proteins were then subjected to
docking analysis via the CB-Dock 2 web server [2]. This server automatically identifies the active
site of proteins and provides the binding energy of the top 5 conformations between CoGANA and
the protein. According to the results, the 5RVW0 protein exhibited the lowest binding energy (BE)
with the complex, -7.2 kJ/mol, while 5RVZ and 5RVX proteins showed the highest binding energies,
-9.9 and -10.4 kJ/mol, respectively. The CoGANA complex formed two hydrogen bonds with the
carboxyl group involving SER A:288 (2.40Å) and LEU A:368 (2.82Å), and two hydrogen bonds with
the amino group involving GLN B:664 (2.18Å) and GLN B:594 (2.15Å) in 5RVX. In addition,
hydrogen bonding occurred with TYR A:190 (3.17Å) and LEU A:290 (3.09Å) through the nitrogen
atom in the ring structure. ASN A:286 (3.28Å), SER A:335 (2.79Å), and ALA A:334 (3.24Å) also
formed hydrogen bonds with the carboxyl group of the complex. For 5RVZ, HIS A:223 (3.12Å),
LYS A:188 (3.04Å), and TYR A:190 (3.29Å) residues bonded with the oxygen atom of CoGANA’s
carboxyl group; THR B:600 (2.17Å) bonded via the hydrogen atom of the carboxyl group; and SER
A:288 (1.77Å) bonded through the hydrogen atom of the amino group.
Conclusion:
For the first time, the molecular docking analysis of the cobalt complex with
glutaric acid and nicotinamide (CoGANA) was performed. The results showed that the 5RVZ and
402
Volume 5, Issue 10: Special Issue
(EJAR)
ISSN: 2181-2020
MPHAPP
THE 6TH INTERNATIONAL SCIENTIFIC AND PRACTICAL
CONFERENCE
“
MODERN PHARMACEUTICS: ACTUAL
PROBLEMS AND PROSPECTS
”
TASHKENT, OCTOBER 17, 2025
in-academy.uz
5RVX proteins exhibited the highest binding energies with CoGANA, -9.9 and -10.4 kJ/mol,
respectively. This indicates that the binding energy of the ligand molecule (glutaric acid) with these
proteins, -5.5 and -5.4 kJ/mol, is 80–93% lower. These results, of course, require further validation
through in vivo and in vitro studies.
