Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam

Authors

NAZOKAT N. YULDASHEVAFollow
IKRAM I. ABDULLAEVFollow
OYBEK I. KHUDOYBERGANOVFollow
LOLA A. GANDJAEVAFollow
PIRNAZAR K. KODAMBOEVFollow
ELYOR SH. SAMANDAROVFollow
ADKHAMJON S. NORMAMATOVFollow
ABROR KH. RUZMETOVFollow
YULDOSH Y. YAKUBOVFollow
C. BALAKRISHNANFollow
BAKHTIYAR T. IBRAGIMOVFollow
AZIZ BAKHTİYAROVICH IBRAGIMOVFollow

Abstract

The cocrystal or supramolecular complex between Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by element analysis, FT-IR, UV-Visible spectroscopy and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex while X-ray crystallography establishes molecular and crystal structure of the obtained compound. Binuclear Cu(II) complex of salicylic acid (complex molecule) is in the form of “Chinese lantern” and it interacts with uncoordinated piracetam by complicated system of H-bonds. However, according to the Hirshfeld surface analysis a contribution of the O•••H/H•••O contacts is only 24.9% while H•••H and H•••C/C•••H contacts account for 67.5%, i.e. intermolecular interactions are mainly hydrophobic. In silico (molecular docking) studies of the cocrystal, complex molecule and piracetam antifungal, antibacterial and antiviral activities attest that complex molecule demonstrates good biological activities while practically inactive piracetam enhances all indicated types of bioactivities by cocrystal formation, e.g. binding energy in case of anti-covid activity is improved from -10.34 to -11.40 kcal/mol. Thus, cocrystal formation on the base of metal complex and even inactive organic compounds may be promising in drug design.

Author ORCID Identifier

NAZOKAT YULDASHEVA: 0009-0002-3126-9750

IKRAM ABDULLAEV: 0000-0002-0272-1480

OYBEK KHUDOYBERGANOV: 0009-0003-7678-0330

LOLA GANDJAEVA: 0000-0001-8072-3118

PIRNAZAR KODAMBOEV: 0009-0002-2130-0355

ELYOR SAMANDAROV: 0009-0004-9727-6720

ADKHAMJON NORMAMATOV: 0009-0005-5020-6829

ABROR RUZMETOV: 0000-0002-3589-744X

YULDOSH YAKUBOV: 0009-0007-1487-5851

C. BALAKRISHNAN: 0000-0002-2513-5505

BAKHTIYAR IBRAGIMOV: 0000-0002-9700-6227

AZIZ IBRAGIMOV: 0000-0002-2709-7979

DOI

10.55730/1300-0527.3700

Keywords

Salicylic acid, piracetam, Cu(II) complex, quantum-mechanical calculations, biological activity

First Page

809

Last Page

820

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Recommended Citation

YULDASHEVA, NAZOKAT N.; ABDULLAEV, IKRAM I.; KHUDOYBERGANOV, OYBEK I.; GANDJAEVA, LOLA A.; KODAMBOEV, PIRNAZAR K.; SAMANDAROV, ELYOR SH.; NORMAMATOV, ADKHAMJON S.; RUZMETOV, ABROR KH.; YAKUBOV, YULDOSH Y.; BALAKRISHNAN, C.; IBRAGIMOV, BAKHTIYAR T.; and IBRAGIMOV, AZIZ BAKHTİYAROVICH (2024) "Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam," Turkish Journal of Chemistry: Vol. 48: No. 6, Article 3. https://doi.org/10.55730/1300-0527.3700
Available at: https://journals.tubitak.gov.tr/chem/vol48/iss6/3