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A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity. / Sharov, Artem V.; Nikolaychuk, Pavel A.; Tereshkina, Anastasia A. et al.

In: International Journal of Biology and Chemistry, Vol. 18, No. 2, 27.12.2025, p. 76-100.

Research output: Contribution to journal › Article › peer-review

Harvard

Sharov, AV, Nikolaychuk, PA, Tereshkina, AA, Dostovalova, AV, Enova, YA, Popova, DS, Rychkova, DA, Kurochkina, AY, Savinova, VV, Nakoskin, AN, Shipitsyna, IV, Filisteev, OV, Lwin, ST, Zaw, MM, Minthein, Z & Oo, ZYM 2025, 'A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity', International Journal of Biology and Chemistry, vol. 18, no. 2, pp. 76-100. https://doi.org/10.26577/IJBCh20251828

APA

Sharov, A. V., Nikolaychuk, P. A., Tereshkina, A. A., Dostovalova, A. V., Enova, Y. A., Popova, D. S., Rychkova, D. A., Kurochkina, A. Y., Savinova, V. V., Nakoskin, A. N., Shipitsyna, I. V., Filisteev, O. V., Lwin, S. T., Zaw, M. M., Minthein, Z., & Oo, Z. Y. M. (2025). A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity. International Journal of Biology and Chemistry, 18(2), 76-100. https://doi.org/10.26577/IJBCh20251828

Vancouver

Sharov AV, Nikolaychuk PA, Tereshkina AA, Dostovalova AV, Enova YA, Popova DS et al. A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity. International Journal of Biology and Chemistry. 2025 Dec 27;18(2):76-100. doi: 10.26577/IJBCh20251828

Author

Sharov, Artem V. ; Nikolaychuk, Pavel A. ; Tereshkina, Anastasia A. et al. / A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity. In: International Journal of Biology and Chemistry. 2025 ; Vol. 18, No. 2. pp. 76-100.

BibTeX

@article{850a2072ba1f497da750d5e9ef135249,
title = "A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity",
abstract = "IIn the present study, a synthesis, computational modeling and experimental investigation of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol was reported. A Hirshfeld surface analysis was used for elucidation of interatomic contacts to the crystal structure of the substance. A DFT analysis was used for geometry optimisation, modeling of both vibrational and absorption spectra of three tautomeric forms and their comparison with the experimental spectra. The compound exists in the enolimine form in organic solvents, and the addition of water leads to the appearance of the ketoenamine form. A molecular docking was used for estimation of binding of three tautomeric forms with some proteins of Staphylococcus aureus and Pseudomonas aeruginosa. The ionisation constants in hydroethanolic mixtures are equal to 4.16, 8.55 and 10.43. The results of the antimicrobial tests of microamounts of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol deposited onto the surface of titanium alloy of medical grade against the same microbials, and of the toxicity test of this compound with laboratory mice were provided. An inhibitory activity against Pseudomonas aeruginosa was revealed. No significant toxicity e fects of the compound on the laboratory mice was detected.",
keywords = "DFT, Hirshfeld surface analysis, Schiff base, antibacterial activity, computational study, crystal structure, molecular docking, toxicity",
author = "Sharov, {Artem V.} and Nikolaychuk, {Pavel A.} and Tereshkina, {Anastasia A.} and Dostovalova, {Alena V.} and Enova, {Yulia A.} and Popova, {Darya S.} and Rychkova, {Darya A.} and Kurochkina, {Alena Y.} and Savinova, {Valentina V.} and Nakoskin, {Aleksander N.} and Shipitsyna, {Irina V.} and Filisteev, {Oleg V.} and Lwin, {Soe T.} and Zaw, {Min M.} and Zaw Minthein and Oo, {Zaw Y.M.}",
note = "This research was funded by Ministry of Science and Higher Education of Russian Federation, project topic “Materials and technologies for design and development of implants“, state contract number 1023041400091-5-3.2.10;2.4.2.The animal study protocol was approved by the Ethics Committee of Kurgan State University (protocol number 1 from 28th April 2025).The authors are grateful to the pharmaceutical company Binnopharm Group for providing laboratory mice as the gift.",
year = "2025",
month = dec,
day = "27",
doi = "10.26577/IJBCh20251828",
language = "English",
volume = "18",
pages = "76--100",
journal = "International Journal of Biology and Chemistry",
issn = "2218-7979",
publisher = "Казахский национальный университет им. Аль-Фараби",
number = "2",

}

RIS

TY - JOUR

T1 - A Schiff base 4-chloro-2-((pyridin-3-ylimino)methyl)phenol: crystal structure details, computational study, proteolytic properties, molecular docking, in vivo toxicity and in vitro antibacterial activity

AU - Sharov, Artem V.

AU - Nikolaychuk, Pavel A.

AU - Tereshkina, Anastasia A.

AU - Dostovalova, Alena V.

AU - Enova, Yulia A.

AU - Popova, Darya S.

AU - Rychkova, Darya A.

AU - Kurochkina, Alena Y.

AU - Savinova, Valentina V.

AU - Nakoskin, Aleksander N.

AU - Shipitsyna, Irina V.

AU - Filisteev, Oleg V.

AU - Lwin, Soe T.

AU - Zaw, Min M.

AU - Minthein, Zaw

AU - Oo, Zaw Y.M.

N1 - This research was funded by Ministry of Science and Higher Education of Russian Federation, project topic “Materials and technologies for design and development of implants“, state contract number 1023041400091-5-3.2.10;2.4.2.The animal study protocol was approved by the Ethics Committee of Kurgan State University (protocol number 1 from 28th April 2025).The authors are grateful to the pharmaceutical company Binnopharm Group for providing laboratory mice as the gift.

PY - 2025/12/27

Y1 - 2025/12/27

N2 - IIn the present study, a synthesis, computational modeling and experimental investigation of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol was reported. A Hirshfeld surface analysis was used for elucidation of interatomic contacts to the crystal structure of the substance. A DFT analysis was used for geometry optimisation, modeling of both vibrational and absorption spectra of three tautomeric forms and their comparison with the experimental spectra. The compound exists in the enolimine form in organic solvents, and the addition of water leads to the appearance of the ketoenamine form. A molecular docking was used for estimation of binding of three tautomeric forms with some proteins of Staphylococcus aureus and Pseudomonas aeruginosa. The ionisation constants in hydroethanolic mixtures are equal to 4.16, 8.55 and 10.43. The results of the antimicrobial tests of microamounts of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol deposited onto the surface of titanium alloy of medical grade against the same microbials, and of the toxicity test of this compound with laboratory mice were provided. An inhibitory activity against Pseudomonas aeruginosa was revealed. No significant toxicity e fects of the compound on the laboratory mice was detected.

AB - IIn the present study, a synthesis, computational modeling and experimental investigation of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol was reported. A Hirshfeld surface analysis was used for elucidation of interatomic contacts to the crystal structure of the substance. A DFT analysis was used for geometry optimisation, modeling of both vibrational and absorption spectra of three tautomeric forms and their comparison with the experimental spectra. The compound exists in the enolimine form in organic solvents, and the addition of water leads to the appearance of the ketoenamine form. A molecular docking was used for estimation of binding of three tautomeric forms with some proteins of Staphylococcus aureus and Pseudomonas aeruginosa. The ionisation constants in hydroethanolic mixtures are equal to 4.16, 8.55 and 10.43. The results of the antimicrobial tests of microamounts of 4-chloro-2-((pyridin-3-ylimino)methyl)phenol deposited onto the surface of titanium alloy of medical grade against the same microbials, and of the toxicity test of this compound with laboratory mice were provided. An inhibitory activity against Pseudomonas aeruginosa was revealed. No significant toxicity e fects of the compound on the laboratory mice was detected.

KW - DFT

KW - Hirshfeld surface analysis

KW - Schiff base

KW - antibacterial activity

KW - computational study

KW - crystal structure

KW - molecular docking

KW - toxicity

UR - http://scopus.com/pages/publications/105041733808

UR - https://elibrary.ru/item.asp?id=89613440

UR - https://www.mendeley.com/catalogue/b7f3b888-3e62-3fcd-b152-5c1c6ac2c734/

U2 - 10.26577/IJBCh20251828

DO - 10.26577/IJBCh20251828

M3 - Article

VL - 18

SP - 76

EP - 100

JO - International Journal of Biology and Chemistry

JF - International Journal of Biology and Chemistry

SN - 2218-7979

IS - 2

ER -

ID: 79886306