Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN)

Khushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, Ashurov, Jamshid

FarDU ilmiy xabarlari · 2026-yil

Annotatsiya

This study presents a comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and its zinc(II) coordination compound, bis(acetato)bis(6-methyl-1,3-benzothiazol-2-amine)zinc(II), against bacterial DNA gyrase (PDB ID: 1KZN). Molecular docking simulations were carried out using the CB-Dock2 platform with the AutoDock Vina scoring function in order to evaluate binding affinities and interaction patterns. The Zn(II) complex exhibited a stronger binding affinity than the free ligand across all predicted binding cavities, attaining the most favourable docking score of −6.7 kcal/mol compared with −5.7 kcal/mol for the free ligand. Interaction analysis revealed that zinc coordination promotes the formation of additional hydrogen bonds, electrostatic contacts, hydrophobic interactions and π-mediated interactions, resulting in enhanced protein–ligand stability. These findings indicate that Zn(II) coordination improves the predicted inhibitory potential of benzothiazole derivatives towards bacterial DNA gyrase and supports their further investigation as promising antibacterial candidates.

Maqola ma’lumotlari
MualliflarKhushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, Ashurov, Jamshid
JurnalFarDU ilmiy xabarlari
NashriyotFarg‘ona davlat universiteti
ISSN2010-8419, 2181-1571
Nashr sanasi2026-09-14
Jild7
Son5
Betlar10-16
TilIngliz
Ilmiy sohaBiologiya
Indeksga qo‘shilgan2026-10-18

Maqolaning asl sahifasi

Kalit so‘zlar

2-amino-6-methylbenzothiazole; zinc(II) complex; molecular docking; DNA gyrase; CB-Dock2; AutoDock Vina; protein–ligand interaction; antibacterial activity, 2-amino-6-methylbenzothiazole; zinc(II) complex; molecular docking; DNA gyrase; CB-Dock2; AutoDock Vina; protein–ligand interaction; antibacterial activity

Ilmiy soha

Biologiya

Iqtibos keltirish

APAKhushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, & Ashurov, Jamshid (2026). Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN). FarDU ilmiy xabarlari, 7(5), 10-16. https://journal.fdu.uz/main/article/7627
GOST (OAK)Khushbokov, Abduvali va b. Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN) // FarDU ilmiy xabarlari. – 2026. – T. 7, № 5. – P. 10-16.
MLAKhushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, and Ashurov, Jamshid. “Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN).” FarDU ilmiy xabarlari, 7(5), 10-16, 2026. https://journal.fdu.uz/main/article/7627
ChicagoKhushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, and Ashurov, Jamshid. “Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN).” FarDU ilmiy xabarlari, 7(5), 10-16 (2026). https://journal.fdu.uz/main/article/7627
HarvardKhushbokov, Abduvali, Turayev, Khayit, Umbarov, Ibragim, and Ashurov, Jamshid (2026) ‘Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN)’, FarDU ilmiy xabarlari, 7(5), 10-16. https://journal.fdu.uz/main/article/7627
BibTeX
@article{khushbokovabduvali2026,
  title = {Comparative molecular docking analysis of 2-amino-6-methylbenzothiazole and bis(acetato)-bis(6-methyl-1,3-benzothiazol-2-amine)-zinc(II) against DNA gyrase (PDB ID: 1KZN)},
  author = {Khushbokov, Abduvali and Turayev, Khayit and Umbarov, Ibragim and Ashurov, Jamshid},
  journal = {FarDU ilmiy xabarlari},
  year = {2026},
  volume = {7},
  number = {5},
  pages = {10-16},
  url = {https://journal.fdu.uz/main/article/7627}
}

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